GENERAL INFO

Title: 000030339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1121.54749787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 -4.8011 -3.6275 6.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0682 -107.4743 -104.4528 -4.1596 -18.2887 -1.4996

JOB |

Energies

Energy Value Units
SCF Done: -1121.54751760 Eh
Zero-point correction 0.230443 Eh
Thermal correction to Energy 0.248532 Eh
Thermal correction to Enthalpy 0.249476 Eh
Thermal correction to Gibbs Free Energy 0.183009 Eh
Sum of electronic and zero-point Energies -1121.317074 Eh
Sum of electronic and thermal Energies -1121.298986 Eh
Sum of electronic and thermal Enthalpies -1121.298042 Eh
Sum of electronic and thermal Free Energies -1121.364509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3934 -4.3221 -4.1698 6.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5098 -108.1275 -104.7990 -1.2626 -17.7760 -2.0815

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