GENERAL INFO

Title: 000262400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -873.533100092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1211 2.8094 -0.2280 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5757 -68.3165 -73.1455 -3.0796 0.5948 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -873.533058286 Eh
Zero-point correction 0.128444 Eh
Thermal correction to Energy 0.138997 Eh
Thermal correction to Enthalpy 0.139941 Eh
Thermal correction to Gibbs Free Energy 0.091686 Eh
Sum of electronic and zero-point Energies -873.404614 Eh
Sum of electronic and thermal Energies -873.394061 Eh
Sum of electronic and thermal Enthalpies -873.393117 Eh
Sum of electronic and thermal Free Energies -873.441373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0980 2.5991 0.0028 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3904 -67.9368 -73.1234 -0.7226 -0.0071 -0.0028

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