GENERAL INFO

Title: 000142361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -836.663617422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1877 3.3820 0.1659 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7598 -69.3241 -65.0202 6.9366 -1.3453 -1.8722

JOB |

Energies

Energy Value Units
SCF Done: -836.663620765 Eh
Zero-point correction 0.143886 Eh
Thermal correction to Energy 0.155195 Eh
Thermal correction to Enthalpy 0.156139 Eh
Thermal correction to Gibbs Free Energy 0.103849 Eh
Sum of electronic and zero-point Energies -836.519735 Eh
Sum of electronic and thermal Energies -836.508425 Eh
Sum of electronic and thermal Enthalpies -836.507481 Eh
Sum of electronic and thermal Free Energies -836.559772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6104 2.5116 -0.7699 6.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7760 -65.9462 -66.2541 -5.3285 0.5175 2.3377

Report data Creative Commons License
This HTML file Creative Commons License