GENERAL INFO

Title: kasugamycin_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396328
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: -1390.29940956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.5310 -0.5094 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1343 -149.5798 -155.0704 -0.9021 -0.8373 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1390.29940956 Eh
Zero-point correction 0.423196 Eh
Thermal correction to Energy 0.449779 Eh
Thermal correction to Enthalpy 0.450723 Eh
Thermal correction to Gibbs Free Energy 0.365662 Eh
Sum of electronic and zero-point Energies -1389.876213 Eh
Sum of electronic and thermal Energies -1389.849631 Eh
Sum of electronic and thermal Enthalpies -1389.848687 Eh
Sum of electronic and thermal Free Energies -1389.933748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.5310 -0.5094 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1343 -149.5798 -155.0704 -0.9021 -0.8373 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1390.29940956 Eh

Energy Value Units
HF -1390.2994096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.5310 -0.5094 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1343 -149.5798 -155.0704 -0.9021 -0.8373 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1390.29940956 Eh

Energy Value Units
HF -1390.2994096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.5310 -0.5094 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1343 -149.5798 -155.0704 -0.9021 -0.8373 -1.2474

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.38725337 Eh

Energy Value Units
HF -1390.3872534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2750 0.5414 -0.4557 0.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5736 -149.0348 -154.4987 -0.5239 -0.6208 -1.2847

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