GENERAL INFO

Title: 000142950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -761.271676304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.7562 0.0003 0.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4508 -56.4321 -72.7019 3.4066 0.0009 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -761.271682238 Eh
Zero-point correction 0.127454 Eh
Thermal correction to Energy 0.134919 Eh
Thermal correction to Enthalpy 0.135863 Eh
Thermal correction to Gibbs Free Energy 0.094871 Eh
Sum of electronic and zero-point Energies -761.144228 Eh
Sum of electronic and thermal Energies -761.136764 Eh
Sum of electronic and thermal Enthalpies -761.135819 Eh
Sum of electronic and thermal Free Energies -761.176811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.7546 0.0003 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8811 -56.2754 -72.7020 3.5294 -0.0008 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License