GENERAL INFO

Title: 000039800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 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: -682.995107013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 -3.0156 0.0000 3.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5063 -50.1676 -50.1732 7.1267 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -682.995096330 Eh
Zero-point correction 0.085102 Eh
Thermal correction to Energy 0.091947 Eh
Thermal correction to Enthalpy 0.092891 Eh
Thermal correction to Gibbs Free Energy 0.053944 Eh
Sum of electronic and zero-point Energies -682.909994 Eh
Sum of electronic and thermal Energies -682.903149 Eh
Sum of electronic and thermal Enthalpies -682.902205 Eh
Sum of electronic and thermal Free Energies -682.941152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2767 -1.8400 0.0000 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3794 -44.1940 -50.1732 8.9852 0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License