GENERAL INFO

Title: 000170737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1120.21950813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1485 -2.1113 -0.5560 7.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2672 -97.2097 -101.9726 -11.6475 3.0109 0.7550

JOB |

Energies

Energy Value Units
SCF Done: -1120.21951687 Eh
Zero-point correction 0.197087 Eh
Thermal correction to Energy 0.211788 Eh
Thermal correction to Enthalpy 0.212732 Eh
Thermal correction to Gibbs Free Energy 0.153091 Eh
Sum of electronic and zero-point Energies -1120.022429 Eh
Sum of electronic and thermal Energies -1120.007729 Eh
Sum of electronic and thermal Enthalpies -1120.006785 Eh
Sum of electronic and thermal Free Energies -1120.066426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2201 -1.9318 -0.0131 7.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7917 -97.3544 -101.6768 13.3688 -0.0715 0.0929

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