GENERAL INFO

Title: 000017109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1364.62873850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1010 -0.1813 0.0455 6.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4699 -101.6746 -102.1485 0.6382 -0.0349 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1364.62872631 Eh
Zero-point correction 0.137441 Eh
Thermal correction to Energy 0.150029 Eh
Thermal correction to Enthalpy 0.150973 Eh
Thermal correction to Gibbs Free Energy 0.097803 Eh
Sum of electronic and zero-point Energies -1364.491286 Eh
Sum of electronic and thermal Energies -1364.478697 Eh
Sum of electronic and thermal Enthalpies -1364.477753 Eh
Sum of electronic and thermal Free Energies -1364.530923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0988 0.2505 0.0004 6.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5994 -101.6718 -102.1484 0.3280 -0.0136 -0.0043

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