GENERAL INFO

Title: kasugamycin_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271029
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: -1390.30196202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 0.8943 1.2088 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1634 -152.2871 -155.5474 -2.7061 -2.0480 6.3443

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196202 Eh
Zero-point correction 0.423691 Eh
Thermal correction to Energy 0.449886 Eh
Thermal correction to Enthalpy 0.450830 Eh
Thermal correction to Gibbs Free Energy 0.367327 Eh
Sum of electronic and zero-point Energies -1389.878271 Eh
Sum of electronic and thermal Energies -1389.852076 Eh
Sum of electronic and thermal Enthalpies -1389.851132 Eh
Sum of electronic and thermal Free Energies -1389.934635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 0.8943 1.2088 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1634 -152.2871 -155.5474 -2.7061 -2.0480 6.3443

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196202 Eh

Energy Value Units
HF -1390.301962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 0.8943 1.2088 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1634 -152.2871 -155.5474 -2.7061 -2.0480 6.3443

JOB |

Energies

Energy Value Units
SCF Done: -1390.30196202 Eh

Energy Value Units
HF -1390.301962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 0.8943 1.2088 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1634 -152.2871 -155.5474 -2.7061 -2.0480 6.3443

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.39007174 Eh

Energy Value Units
HF -1390.3900717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 0.8964 1.1940 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7261 -151.6586 -154.8717 -2.3503 -1.5994 6.2485

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