GENERAL INFO

Title: kasugamycin_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446281
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H26N3O9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2183 -1.9975 -0.6457 17.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7713 -141.8367 -147.1689 8.8170 16.4185 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743381 Eh
Zero-point correction 0.437075 Eh
Thermal correction to Energy 0.463652 Eh
Thermal correction to Enthalpy 0.464596 Eh
Thermal correction to Gibbs Free Energy 0.380101 Eh
Sum of electronic and zero-point Energies -1390.250359 Eh
Sum of electronic and thermal Energies -1390.223782 Eh
Sum of electronic and thermal Enthalpies -1390.222838 Eh
Sum of electronic and thermal Free Energies -1390.307333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2183 -1.9975 -0.6457 17.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7713 -141.8367 -147.1689 8.8170 16.4185 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743381 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2183 -1.9975 -0.6457 17.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7713 -141.8367 -147.1689 8.8170 16.4185 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743381 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2183 -1.9975 -0.6457 17.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7713 -141.8367 -147.1689 8.8170 16.4185 -0.7687

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1390.77657941 Eh

Energy Value Units
HF -1390.7765794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1772 -2.0395 -0.6013 17.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7360 -141.1608 -146.3016 9.1905 15.9697 -0.5438

Report data Creative Commons License
This HTML file Creative Commons License