GENERAL INFO

Title: kasugamycin_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271025
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H25N3O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1390.29904330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 1.6704 1.0635 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9501 -148.7185 -156.2181 1.0146 -1.2667 7.2977

JOB |

Energies

Energy Value Units
SCF Done: -1390.29904330 Eh
Zero-point correction 0.423505 Eh
Thermal correction to Energy 0.449734 Eh
Thermal correction to Enthalpy 0.450678 Eh
Thermal correction to Gibbs Free Energy 0.366950 Eh
Sum of electronic and zero-point Energies -1389.875539 Eh
Sum of electronic and thermal Energies -1389.849309 Eh
Sum of electronic and thermal Enthalpies -1389.848365 Eh
Sum of electronic and thermal Free Energies -1389.932093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 1.6704 1.0635 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9501 -148.7185 -156.2181 1.0146 -1.2667 7.2977

JOB |

Energies

Energy Value Units
SCF Done: -1390.29904330 Eh

Energy Value Units
HF -1390.2990433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 1.6704 1.0635 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9501 -148.7185 -156.2181 1.0146 -1.2667 7.2977

JOB |

Energies

Energy Value Units
SCF Done: -1390.29904330 Eh

Energy Value Units
HF -1390.2990433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 1.6704 1.0635 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9501 -148.7185 -156.2181 1.0146 -1.2667 7.2977

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.38731241 Eh

Energy Value Units
HF -1390.3873124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7399 1.6418 1.0411 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7291 -148.3918 -155.3709 1.2481 -0.9697 7.1699

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