GENERAL INFO

Title: 000291128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182102
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: -930.740612140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3004 -3.3637 -0.0004 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7449 -75.4403 -94.8057 5.8576 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -930.740610528 Eh
Zero-point correction 0.162907 Eh
Thermal correction to Energy 0.172602 Eh
Thermal correction to Enthalpy 0.173546 Eh
Thermal correction to Gibbs Free Energy 0.127783 Eh
Sum of electronic and zero-point Energies -930.577704 Eh
Sum of electronic and thermal Energies -930.568009 Eh
Sum of electronic and thermal Enthalpies -930.567065 Eh
Sum of electronic and thermal Free Energies -930.612827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2859 3.3778 0.0004 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7371 -74.5477 -94.8057 -5.4947 0.0010 0.0008

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