GENERAL INFO

Title: 000097673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -1311.74949567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 -1.5649 -0.6359 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1657 -104.0978 -94.6628 -7.7660 0.7183 3.0998

JOB |

Energies

Energy Value Units
SCF Done: -1311.74957915 Eh
Zero-point correction 0.168433 Eh
Thermal correction to Energy 0.180840 Eh
Thermal correction to Enthalpy 0.181784 Eh
Thermal correction to Gibbs Free Energy 0.127654 Eh
Sum of electronic and zero-point Energies -1311.581146 Eh
Sum of electronic and thermal Energies -1311.568739 Eh
Sum of electronic and thermal Enthalpies -1311.567795 Eh
Sum of electronic and thermal Free Energies -1311.621925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3563 -1.5753 -0.5259 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0834 -100.8595 -95.0961 -8.8024 2.2023 3.3050

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