GENERAL INFO

Title: 000075293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1 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: -836.421509613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0479 1.3914 -0.0128 5.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2874 -64.2302 -74.0865 7.4959 1.3833 1.1902

JOB |

Energies

Energy Value Units
SCF Done: -836.421526036 Eh
Zero-point correction 0.130937 Eh
Thermal correction to Energy 0.141294 Eh
Thermal correction to Enthalpy 0.142238 Eh
Thermal correction to Gibbs Free Energy 0.093440 Eh
Sum of electronic and zero-point Energies -836.290589 Eh
Sum of electronic and thermal Energies -836.280232 Eh
Sum of electronic and thermal Enthalpies -836.279288 Eh
Sum of electronic and thermal Free Energies -836.328086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0593 -1.3482 0.0001 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5983 -64.3122 -74.2082 -8.0653 0.0401 0.0027

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