GENERAL INFO

Title: 000268925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164020
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: -874.709057426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 -1.6370 0.2464 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9348 -75.2525 -70.4140 3.2792 -1.7767 -6.4628

JOB |

Energies

Energy Value Units
SCF Done: -874.709069072 Eh
Zero-point correction 0.151089 Eh
Thermal correction to Energy 0.162543 Eh
Thermal correction to Enthalpy 0.163487 Eh
Thermal correction to Gibbs Free Energy 0.111104 Eh
Sum of electronic and zero-point Energies -874.557980 Eh
Sum of electronic and thermal Energies -874.546526 Eh
Sum of electronic and thermal Enthalpies -874.545582 Eh
Sum of electronic and thermal Free Energies -874.597965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 -1.6183 -0.8467 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2615 -66.5466 -78.5128 3.8720 1.4513 -3.7827

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