GENERAL INFO

Title: 000136741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 N 2 O 1 S 2
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: -1170.68236849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5120 0.0003 -0.0067 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1354 -75.6737 -69.5635 0.0004 -0.0242 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1170.68236849 Eh
Zero-point correction 0.038713 Eh
Thermal correction to Energy 0.048127 Eh
Thermal correction to Enthalpy 0.049072 Eh
Thermal correction to Gibbs Free Energy 0.003036 Eh
Sum of electronic and zero-point Energies -1170.643655 Eh
Sum of electronic and thermal Energies -1170.634241 Eh
Sum of electronic and thermal Enthalpies -1170.633297 Eh
Sum of electronic and thermal Free Energies -1170.679333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5120 -0.0004 0.0067 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8084 -75.6737 -69.5635 0.0003 0.0223 0.0000

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