GENERAL INFO

Title: kasugamycin_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452116
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: -1390.68869033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3234 6.5767 -0.6861 14.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8973 -128.7517 -137.8693 -17.8147 9.0423 -1.1015

JOB |

Energies

Energy Value Units
SCF Done: -1390.68869033 Eh
Zero-point correction 0.436708 Eh
Thermal correction to Energy 0.463086 Eh
Thermal correction to Enthalpy 0.464030 Eh
Thermal correction to Gibbs Free Energy 0.381487 Eh
Sum of electronic and zero-point Energies -1390.251982 Eh
Sum of electronic and thermal Energies -1390.225604 Eh
Sum of electronic and thermal Enthalpies -1390.224660 Eh
Sum of electronic and thermal Free Energies -1390.307203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3234 6.5767 -0.6861 14.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8973 -128.7517 -137.8693 -17.8147 9.0423 -1.1015

JOB |

Energies

Energy Value Units
SCF Done: -1390.68869033 Eh

Energy Value Units
HF -1390.6886903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3234 6.5767 -0.6861 14.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8973 -128.7517 -137.8693 -17.8147 9.0423 -1.1015

JOB |

Energies

Energy Value Units
SCF Done: -1390.68869033 Eh

Energy Value Units
HF -1390.6886903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3234 6.5767 -0.6861 14.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8973 -128.7517 -137.8693 -17.8147 9.0423 -1.1015

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.77715060 Eh

Energy Value Units
HF -1390.7771506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2569 6.3804 -0.6771 14.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9793 -127.8999 -137.3021 -17.7405 8.8912 -1.4337

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