GENERAL INFO

Title: 000010934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -647.116935302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 0.4425 -0.0099 0.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5272 -50.8199 -51.0537 2.7146 -0.0854 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -647.116920050 Eh
Zero-point correction 0.108183 Eh
Thermal correction to Energy 0.115754 Eh
Thermal correction to Enthalpy 0.116698 Eh
Thermal correction to Gibbs Free Energy 0.075998 Eh
Sum of electronic and zero-point Energies -647.008737 Eh
Sum of electronic and thermal Energies -647.001167 Eh
Sum of electronic and thermal Enthalpies -647.000222 Eh
Sum of electronic and thermal Free Energies -647.040923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 0.4425 0.0011 0.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1417 -50.3893 -51.0541 3.7114 0.0008 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License