GENERAL INFO

Title: 000075656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47904
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: -873.444166406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8057 1.5349 -0.0515 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0507 -63.1665 -73.1667 -10.3261 1.6965 -1.2856

JOB |

Energies

Energy Value Units
SCF Done: -873.444152033 Eh
Zero-point correction 0.128414 Eh
Thermal correction to Energy 0.138780 Eh
Thermal correction to Enthalpy 0.139724 Eh
Thermal correction to Gibbs Free Energy 0.091353 Eh
Sum of electronic and zero-point Energies -873.315738 Eh
Sum of electronic and thermal Energies -873.305372 Eh
Sum of electronic and thermal Enthalpies -873.304428 Eh
Sum of electronic and thermal Free Energies -873.352799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7197 1.7339 0.0079 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7281 -64.0409 -73.3682 -11.8300 0.0000 0.0152

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