GENERAL INFO

Title: kasugamycin_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446283
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: -1390.68743382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9983 -0.6465 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7790 -141.8347 -147.1689 8.8189 -16.4184 0.7644

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743382 Eh
Zero-point correction 0.437075 Eh
Thermal correction to Energy 0.463653 Eh
Thermal correction to Enthalpy 0.464597 Eh
Thermal correction to Gibbs Free Energy 0.380096 Eh
Sum of electronic and zero-point Energies -1390.250359 Eh
Sum of electronic and thermal Energies -1390.223781 Eh
Sum of electronic and thermal Enthalpies -1390.222836 Eh
Sum of electronic and thermal Free Energies -1390.307338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9983 -0.6465 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7790 -141.8347 -147.1689 8.8189 -16.4184 0.7644

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743382 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9983 -0.6465 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7790 -141.8347 -147.1689 8.8189 -16.4184 0.7644

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743382 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9983 -0.6465 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7790 -141.8347 -147.1689 8.8189 -16.4184 0.7644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.77658079 Eh

Energy Value Units
HF -1390.7765808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1768 2.0402 -0.6021 17.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7437 -141.1588 -146.3016 9.1924 -15.9696 0.5396

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