GENERAL INFO

Title: 000137832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70690
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: -836.421131945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2421 -1.9532 0.5382 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9506 -68.0403 -74.0964 -2.7846 -0.0933 -0.6702

JOB |

Energies

Energy Value Units
SCF Done: -836.421143668 Eh
Zero-point correction 0.130913 Eh
Thermal correction to Energy 0.141268 Eh
Thermal correction to Enthalpy 0.142213 Eh
Thermal correction to Gibbs Free Energy 0.093313 Eh
Sum of electronic and zero-point Energies -836.290231 Eh
Sum of electronic and thermal Energies -836.279875 Eh
Sum of electronic and thermal Enthalpies -836.278931 Eh
Sum of electronic and thermal Free Energies -836.327831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4089 1.5271 0.0040 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8290 -67.2020 -74.2077 -1.2744 0.0199 0.0009

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