GENERAL INFO

Title: 000089966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 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: -777.320755311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2071 -3.2441 0.0000 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3152 -54.7417 -70.5306 9.2016 -0.0004 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -777.320754270 Eh
Zero-point correction 0.116241 Eh
Thermal correction to Energy 0.124628 Eh
Thermal correction to Enthalpy 0.125573 Eh
Thermal correction to Gibbs Free Energy 0.083116 Eh
Sum of electronic and zero-point Energies -777.204513 Eh
Sum of electronic and thermal Energies -777.196126 Eh
Sum of electronic and thermal Enthalpies -777.195182 Eh
Sum of electronic and thermal Free Energies -777.237638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4920 3.0308 0.0000 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0574 -52.1506 -70.5311 -7.5278 0.0005 -0.0012

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