GENERAL INFO

Title: 000096753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 S 1
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: -1009.21290898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 0.6150 0.0830 0.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5509 -88.3839 -103.6465 0.6376 -1.8686 1.7095

JOB |

Energies

Energy Value Units
SCF Done: -1009.21290148 Eh
Zero-point correction 0.215156 Eh
Thermal correction to Energy 0.229724 Eh
Thermal correction to Enthalpy 0.230668 Eh
Thermal correction to Gibbs Free Energy 0.170507 Eh
Sum of electronic and zero-point Energies -1008.997746 Eh
Sum of electronic and thermal Energies -1008.983178 Eh
Sum of electronic and thermal Enthalpies -1008.982233 Eh
Sum of electronic and thermal Free Energies -1009.042395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3988 -0.6298 -0.0513 0.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5303 -88.4229 -103.8806 -0.9191 1.0616 1.7791

Report data Creative Commons License
This HTML file Creative Commons License