GENERAL INFO

Title: 000138554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -987.762591872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3376 3.0824 3.7912 5.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5770 -94.2865 -83.4351 -1.1907 7.9779 -2.6054

JOB |

Energies

Energy Value Units
SCF Done: -987.762595486 Eh
Zero-point correction 0.157826 Eh
Thermal correction to Energy 0.171352 Eh
Thermal correction to Enthalpy 0.172296 Eh
Thermal correction to Gibbs Free Energy 0.116427 Eh
Sum of electronic and zero-point Energies -987.604770 Eh
Sum of electronic and thermal Energies -987.591244 Eh
Sum of electronic and thermal Enthalpies -987.590300 Eh
Sum of electronic and thermal Free Energies -987.646168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1773 -2.7998 -4.0550 5.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2885 -93.3129 -85.2101 1.3012 -6.1613 -2.6036

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