GENERAL INFO

Title: 000233871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2OS
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: -1160.53929137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2996 3.2780 0.0629 3.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9610 -111.3119 -123.7282 -23.0394 -0.5150 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -1160.53928698 Eh
Zero-point correction 0.232876 Eh
Thermal correction to Energy 0.248379 Eh
Thermal correction to Enthalpy 0.249323 Eh
Thermal correction to Gibbs Free Energy 0.188427 Eh
Sum of electronic and zero-point Energies -1160.306411 Eh
Sum of electronic and thermal Energies -1160.290908 Eh
Sum of electronic and thermal Enthalpies -1160.289964 Eh
Sum of electronic and thermal Free Energies -1160.350860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 3.2523 -0.0007 3.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1252 -111.3269 -123.7356 22.6336 0.0203 -0.0095

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