GENERAL INFO

Title: kasugamycin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271028
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: -1390.30196203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 0.8966 1.2079 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1771 -152.2853 -155.5419 -2.7096 -2.0530 6.3461

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196203 Eh
Zero-point correction 0.423693 Eh
Thermal correction to Energy 0.449887 Eh
Thermal correction to Enthalpy 0.450831 Eh
Thermal correction to Gibbs Free Energy 0.367333 Eh
Sum of electronic and zero-point Energies -1389.878269 Eh
Sum of electronic and thermal Energies -1389.852075 Eh
Sum of electronic and thermal Enthalpies -1389.851131 Eh
Sum of electronic and thermal Free Energies -1389.934629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 0.8966 1.2079 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1771 -152.2853 -155.5419 -2.7096 -2.0530 6.3461

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196203 Eh

Energy Value Units
HF -1390.301962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 0.8966 1.2079 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1771 -152.2853 -155.5419 -2.7096 -2.0530 6.3461

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196203 Eh

Energy Value Units
HF -1390.301962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 0.8966 1.2079 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1771 -152.2853 -155.5419 -2.7096 -2.0530 6.3461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.39007124 Eh

Energy Value Units
HF -1390.3900712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 0.8986 1.1932 1.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7391 -151.6571 -154.8663 -2.3540 -1.6038 6.2503

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