GENERAL INFO

Title: 000090422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 O 2 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: -680.626381786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3537 4.3720 -0.0059 4.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9835 -41.0627 -48.3036 7.0948 -0.0217 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -680.626385775 Eh
Zero-point correction 0.050759 Eh
Thermal correction to Energy 0.058435 Eh
Thermal correction to Enthalpy 0.059380 Eh
Thermal correction to Gibbs Free Energy 0.018861 Eh
Sum of electronic and zero-point Energies -680.575627 Eh
Sum of electronic and thermal Energies -680.567950 Eh
Sum of electronic and thermal Enthalpies -680.567006 Eh
Sum of electronic and thermal Free Energies -680.607525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 4.6107 -0.0039 4.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3505 -39.6263 -48.3035 -5.1714 -0.0052 -0.0062

Report data Creative Commons License
This HTML file Creative Commons License