GENERAL INFO

Title: 000267443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2S
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: -931.916581948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5246 0.5578 0.0030 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8159 -87.7435 -84.6302 -3.5619 -0.0307 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -931.916582881 Eh
Zero-point correction 0.183041 Eh
Thermal correction to Energy 0.194320 Eh
Thermal correction to Enthalpy 0.195264 Eh
Thermal correction to Gibbs Free Energy 0.143672 Eh
Sum of electronic and zero-point Energies -931.733542 Eh
Sum of electronic and thermal Energies -931.722263 Eh
Sum of electronic and thermal Enthalpies -931.721319 Eh
Sum of electronic and thermal Free Energies -931.772910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5262 0.5450 0.0002 4.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2786 -87.6438 -84.6302 3.2527 -0.0085 -0.0081

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