GENERAL INFO

Title: 000268534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2S
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: -930.678091559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3555 3.2054 -0.0383 7.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4645 -87.6416 -89.1061 -1.3859 -0.6107 0.3741

JOB |

Energies

Energy Value Units
SCF Done: -930.678089746 Eh
Zero-point correction 0.159124 Eh
Thermal correction to Energy 0.171360 Eh
Thermal correction to Enthalpy 0.172304 Eh
Thermal correction to Gibbs Free Energy 0.119929 Eh
Sum of electronic and zero-point Energies -930.518965 Eh
Sum of electronic and thermal Energies -930.506730 Eh
Sum of electronic and thermal Enthalpies -930.505786 Eh
Sum of electronic and thermal Free Energies -930.558161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3344 -3.2386 -0.2378 7.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9636 -87.8540 -89.1309 -2.8573 0.0082 -0.4757

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