GENERAL INFO

Title: 000153389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -914.738193137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1671 -0.6249 -0.0510 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0442 -76.5910 -96.7343 5.2646 0.4369 0.3805

JOB |

Energies

Energy Value Units
SCF Done: -914.738193963 Eh
Zero-point correction 0.174805 Eh
Thermal correction to Energy 0.185852 Eh
Thermal correction to Enthalpy 0.186796 Eh
Thermal correction to Gibbs Free Energy 0.138334 Eh
Sum of electronic and zero-point Energies -914.563389 Eh
Sum of electronic and thermal Energies -914.552342 Eh
Sum of electronic and thermal Enthalpies -914.551398 Eh
Sum of electronic and thermal Free Energies -914.599860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 -0.5894 0.0339 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8460 -77.1301 -96.7458 -4.7051 0.1045 -0.0843

Report data Creative Commons License
This HTML file Creative Commons License