GENERAL INFO

Title: 000080644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -761.571039372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1536 2.6670 5.3972 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1844 -61.5068 -61.7862 -0.5551 -2.0682 0.0448

JOB |

Energies

Energy Value Units
SCF Done: -761.571022072 Eh
Zero-point correction 0.151616 Eh
Thermal correction to Energy 0.163141 Eh
Thermal correction to Enthalpy 0.164085 Eh
Thermal correction to Gibbs Free Energy 0.114081 Eh
Sum of electronic and zero-point Energies -761.419406 Eh
Sum of electronic and thermal Energies -761.407881 Eh
Sum of electronic and thermal Enthalpies -761.406937 Eh
Sum of electronic and thermal Free Energies -761.456941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0226 -0.3637 6.0331 6.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0750 -61.6041 -61.9298 0.0434 -1.7989 -0.0224

Report data Creative Commons License
This HTML file Creative Commons License