GENERAL INFO

Title: 000208388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -892.933693282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4746 -1.2953 0.2914 4.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3072 -68.0846 -80.3348 1.0458 -9.1311 4.6680

JOB |

Energies

Energy Value Units
SCF Done: -892.933646649 Eh
Zero-point correction 0.169753 Eh
Thermal correction to Energy 0.181776 Eh
Thermal correction to Enthalpy 0.182720 Eh
Thermal correction to Gibbs Free Energy 0.130528 Eh
Sum of electronic and zero-point Energies -892.763894 Eh
Sum of electronic and thermal Energies -892.751871 Eh
Sum of electronic and thermal Enthalpies -892.750927 Eh
Sum of electronic and thermal Free Energies -892.803119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5028 -1.2289 -0.0037 4.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5773 -72.1554 -80.7853 4.5198 3.9533 -8.9257

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