GENERAL INFO

Title: kasugamycin_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
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: -1390.68743380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9981 -0.6472 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7789 -141.8334 -147.1703 8.8160 -16.4186 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743380 Eh
Zero-point correction 0.437074 Eh
Thermal correction to Energy 0.463651 Eh
Thermal correction to Enthalpy 0.464596 Eh
Thermal correction to Gibbs Free Energy 0.380102 Eh
Sum of electronic and zero-point Energies -1390.250360 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 -1390.307332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9981 -0.6472 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7789 -141.8334 -147.1703 8.8160 -16.4186 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743380 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9981 -0.6472 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7789 -141.8335 -147.1703 8.8160 -16.4186 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743380 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2180 1.9981 -0.6472 17.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7789 -141.8335 -147.1703 8.8160 -16.4186 0.7628

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.77657933 Eh

Energy Value Units
HF -1390.7765793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1768 2.0400 -0.6027 17.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7434 -141.1577 -146.3028 9.1896 -15.9700 0.5381

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