GENERAL INFO

Title: 000249306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S
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: -874.709909378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 1.2859 -0.2432 1.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2485 -66.8609 -76.4280 5.2463 -4.9185 5.2043

JOB |

Energies

Energy Value Units
SCF Done: -874.709915802 Eh
Zero-point correction 0.151382 Eh
Thermal correction to Energy 0.162564 Eh
Thermal correction to Enthalpy 0.163508 Eh
Thermal correction to Gibbs Free Energy 0.113262 Eh
Sum of electronic and zero-point Energies -874.558533 Eh
Sum of electronic and thermal Energies -874.547352 Eh
Sum of electronic and thermal Enthalpies -874.546408 Eh
Sum of electronic and thermal Free Energies -874.596654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 1.5138 -0.2246 1.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5378 -69.6602 -70.5021 -8.1753 -4.0036 -5.6545

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