GENERAL INFO

Title: 000156490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -873.534173695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4531 3.0323 -0.9580 5.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6228 -72.0583 -74.4747 -5.1045 -4.9166 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -873.534184920 Eh
Zero-point correction 0.130105 Eh
Thermal correction to Energy 0.140342 Eh
Thermal correction to Enthalpy 0.141287 Eh
Thermal correction to Gibbs Free Energy 0.093275 Eh
Sum of electronic and zero-point Energies -873.404079 Eh
Sum of electronic and thermal Energies -873.393842 Eh
Sum of electronic and thermal Enthalpies -873.392898 Eh
Sum of electronic and thermal Free Energies -873.440910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2378 3.1537 1.4264 5.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2765 -70.1393 -74.7889 7.1086 -3.9075 0.5772

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