GENERAL INFO

Title: kasugamycin_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452117
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: -1390.68743376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2187 2.0002 -0.6452 17.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7836 -141.8397 -147.1623 8.8126 -16.4292 0.7701

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743376 Eh
Zero-point correction 0.437074 Eh
Thermal correction to Energy 0.463650 Eh
Thermal correction to Enthalpy 0.464594 Eh
Thermal correction to Gibbs Free Energy 0.380107 Eh
Sum of electronic and zero-point Energies -1390.250360 Eh
Sum of electronic and thermal Energies -1390.223784 Eh
Sum of electronic and thermal Enthalpies -1390.222839 Eh
Sum of electronic and thermal Free Energies -1390.307327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2187 2.0002 -0.6452 17.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7836 -141.8397 -147.1623 8.8126 -16.4292 0.7701

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743376 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2187 2.0002 -0.6452 17.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7836 -141.8397 -147.1623 8.8126 -16.4292 0.7701

JOB |

Energies

Energy Value Units
SCF Done: -1390.68743376 Eh

Energy Value Units
HF -1390.6874338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2187 2.0002 -0.6452 17.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7836 -141.8397 -147.1623 8.8126 -16.4292 0.7701

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.77657898 Eh

Energy Value Units
HF -1390.776579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1776 2.0420 -0.6008 17.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7478 -141.1638 -146.2950 9.1861 -15.9800 0.5452

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