GENERAL INFO

Title: 000227388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1277.04708587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1022 0.1116 -3.1823 6.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4695 -123.8157 -137.3750 4.3068 -5.5413 -0.4067

JOB |

Energies

Energy Value Units
SCF Done: -1277.04710238 Eh
Zero-point correction 0.293393 Eh
Thermal correction to Energy 0.313585 Eh
Thermal correction to Enthalpy 0.314529 Eh
Thermal correction to Gibbs Free Energy 0.238991 Eh
Sum of electronic and zero-point Energies -1276.753710 Eh
Sum of electronic and thermal Energies -1276.733518 Eh
Sum of electronic and thermal Enthalpies -1276.732574 Eh
Sum of electronic and thermal Free Energies -1276.808112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1328 0.0356 -3.1342 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6199 -123.8949 -137.1708 5.0475 5.5864 1.5919

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