GENERAL INFO

Title: 000247724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2S
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: -873.433784765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9626 -0.5922 1.0840 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5860 -65.2236 -72.3847 -5.7316 0.7770 -1.6122

JOB |

Energies

Energy Value Units
SCF Done: -873.433773964 Eh
Zero-point correction 0.128117 Eh
Thermal correction to Energy 0.138556 Eh
Thermal correction to Enthalpy 0.139500 Eh
Thermal correction to Gibbs Free Energy 0.091243 Eh
Sum of electronic and zero-point Energies -873.305657 Eh
Sum of electronic and thermal Energies -873.295218 Eh
Sum of electronic and thermal Enthalpies -873.294274 Eh
Sum of electronic and thermal Free Energies -873.342530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3251 -4.1480 1.8808 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5530 -76.8800 -72.4980 -0.0539 1.2700 0.7101

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