GENERAL INFO

Title: 000248336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150639
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: -1160.51759337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 -4.0966 -2.6419 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5601 -117.3909 -117.8472 -11.7184 0.5225 3.5726

JOB |

Energies

Energy Value Units
SCF Done: -1160.51759682 Eh
Zero-point correction 0.232256 Eh
Thermal correction to Energy 0.247924 Eh
Thermal correction to Enthalpy 0.248868 Eh
Thermal correction to Gibbs Free Energy 0.186413 Eh
Sum of electronic and zero-point Energies -1160.285340 Eh
Sum of electronic and thermal Energies -1160.269673 Eh
Sum of electronic and thermal Enthalpies -1160.268729 Eh
Sum of electronic and thermal Free Energies -1160.331184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3120 -4.6318 1.6655 5.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1896 -117.0445 -120.2222 11.5603 0.6241 -3.0472

Report data Creative Commons License
This HTML file Creative Commons License