GENERAL INFO

Title: 000133155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 2 O 2 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: -1079.86022020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0520 -0.6503 -0.0002 0.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8283 -99.9004 -100.5613 4.8679 0.0016 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1079.86020108 Eh
Zero-point correction 0.147533 Eh
Thermal correction to Energy 0.159632 Eh
Thermal correction to Enthalpy 0.160577 Eh
Thermal correction to Gibbs Free Energy 0.108467 Eh
Sum of electronic and zero-point Energies -1079.712668 Eh
Sum of electronic and thermal Energies -1079.700569 Eh
Sum of electronic and thermal Enthalpies -1079.699625 Eh
Sum of electronic and thermal Free Energies -1079.751734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.6523 -0.0002 0.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2846 -100.6985 -100.5611 3.9995 0.0017 0.0012

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