GENERAL INFO

Title: 000074020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2 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: -949.407693499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0534 -3.4873 -0.0064 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2073 -96.6256 -82.7169 14.1116 -0.0559 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -949.407699186 Eh
Zero-point correction 0.135467 Eh
Thermal correction to Energy 0.147567 Eh
Thermal correction to Enthalpy 0.148511 Eh
Thermal correction to Gibbs Free Energy 0.095692 Eh
Sum of electronic and zero-point Energies -949.272232 Eh
Sum of electronic and thermal Energies -949.260132 Eh
Sum of electronic and thermal Enthalpies -949.259188 Eh
Sum of electronic and thermal Free Energies -949.312007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1610 -3.3260 -0.0020 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0813 -96.4972 -82.7165 -14.5532 -0.0856 -0.0177

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