GENERAL INFO

Title: 000007382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -949.711233874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6734 -2.3788 -4.1671 6.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8479 -73.5723 -78.3319 10.7894 -15.1683 0.1362

JOB |

Energies

Energy Value Units
SCF Done: -949.711224458 Eh
Zero-point correction 0.152957 Eh
Thermal correction to Energy 0.165707 Eh
Thermal correction to Enthalpy 0.166651 Eh
Thermal correction to Gibbs Free Energy 0.113733 Eh
Sum of electronic and zero-point Energies -949.558267 Eh
Sum of electronic and thermal Energies -949.545518 Eh
Sum of electronic and thermal Enthalpies -949.544574 Eh
Sum of electronic and thermal Free Energies -949.597491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7062 2.1226 4.2752 6.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8697 -74.1812 -78.5159 -11.9812 13.8214 0.3512

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