GENERAL INFO

Title: 000187921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 O 3 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: -755.945427265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 1.0673 -1.2522 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1561 -45.0585 -53.2770 -2.1890 -0.3817 -0.5955

JOB |

Energies

Energy Value Units
SCF Done: -755.945433511 Eh
Zero-point correction 0.057705 Eh
Thermal correction to Energy 0.065694 Eh
Thermal correction to Enthalpy 0.066638 Eh
Thermal correction to Gibbs Free Energy 0.022918 Eh
Sum of electronic and zero-point Energies -755.887728 Eh
Sum of electronic and thermal Energies -755.879740 Eh
Sum of electronic and thermal Enthalpies -755.878796 Eh
Sum of electronic and thermal Free Energies -755.922515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 -1.2896 0.9547 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7012 -53.4675 -44.3892 1.1387 2.2311 0.2647

Report data Creative Commons License
This HTML file Creative Commons License