GENERAL INFO

Title: 000268930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2S
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: -1158.36502991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9401 2.3768 0.9503 3.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5721 -115.3914 -114.1986 -2.2315 0.7046 8.5017

JOB |

Energies

Energy Value Units
SCF Done: -1158.36506352 Eh
Zero-point correction 0.203702 Eh
Thermal correction to Energy 0.218732 Eh
Thermal correction to Enthalpy 0.219676 Eh
Thermal correction to Gibbs Free Energy 0.159718 Eh
Sum of electronic and zero-point Energies -1158.161362 Eh
Sum of electronic and thermal Energies -1158.146332 Eh
Sum of electronic and thermal Enthalpies -1158.145387 Eh
Sum of electronic and thermal Free Energies -1158.205346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0460 -2.9317 -0.7930 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5337 -114.2891 -116.1128 -1.2254 0.5000 8.2951

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