GENERAL INFO

Title: 000266437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165887
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: -1277.04930522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5268 -5.2737 -3.6316 6.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1642 -143.2629 -141.7950 -2.3699 -1.0054 -15.6991

JOB |

Energies

Energy Value Units
SCF Done: -1277.04933855 Eh
Zero-point correction 0.294756 Eh
Thermal correction to Energy 0.314044 Eh
Thermal correction to Enthalpy 0.314989 Eh
Thermal correction to Gibbs Free Energy 0.241379 Eh
Sum of electronic and zero-point Energies -1276.754582 Eh
Sum of electronic and thermal Energies -1276.735294 Eh
Sum of electronic and thermal Enthalpies -1276.734350 Eh
Sum of electronic and thermal Free Energies -1276.807960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9766 -4.3016 2.0300 6.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0014 -147.1034 -131.9531 -15.2437 2.9863 11.4923

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