GENERAL INFO

Title: 000007192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -930.976154622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 2.6706 0.0172 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2035 -78.7005 -88.2581 -0.8721 -0.9582 -0.2195

JOB |

Energies

Energy Value Units
SCF Done: -930.976152401 Eh
Zero-point correction 0.175755 Eh
Thermal correction to Energy 0.188156 Eh
Thermal correction to Enthalpy 0.189101 Eh
Thermal correction to Gibbs Free Energy 0.137192 Eh
Sum of electronic and zero-point Energies -930.800397 Eh
Sum of electronic and thermal Energies -930.787996 Eh
Sum of electronic and thermal Enthalpies -930.787052 Eh
Sum of electronic and thermal Free Energies -930.838960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0738 -2.6374 0.0071 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3531 -79.7962 -88.2891 -0.3385 -0.0165 -0.0010

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