GENERAL INFO

Title: 000150943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -816.791601186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5229 -0.8590 1.4853 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2387 -63.5878 -72.7589 6.8117 10.5729 0.9315

JOB |

Energies

Energy Value Units
SCF Done: -816.791562041 Eh
Zero-point correction 0.157066 Eh
Thermal correction to Energy 0.168636 Eh
Thermal correction to Enthalpy 0.169580 Eh
Thermal correction to Gibbs Free Energy 0.119321 Eh
Sum of electronic and zero-point Energies -816.634496 Eh
Sum of electronic and thermal Energies -816.622926 Eh
Sum of electronic and thermal Enthalpies -816.621982 Eh
Sum of electronic and thermal Free Energies -816.672241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 -0.8365 -1.4824 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2009 -64.7298 -73.0017 -5.6347 10.4816 -0.5049

Report data Creative Commons License
This HTML file Creative Commons License