GENERAL INFO

Title: 000267442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165168
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: -931.918428588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2362 0.7162 -1.9827 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4347 -88.6363 -82.9492 -4.2811 -0.4250 -1.1211

JOB |

Energies

Energy Value Units
SCF Done: -931.918363675 Eh
Zero-point correction 0.183258 Eh
Thermal correction to Energy 0.195300 Eh
Thermal correction to Enthalpy 0.196244 Eh
Thermal correction to Gibbs Free Energy 0.142223 Eh
Sum of electronic and zero-point Energies -931.735106 Eh
Sum of electronic and thermal Energies -931.723064 Eh
Sum of electronic and thermal Enthalpies -931.722120 Eh
Sum of electronic and thermal Free Energies -931.776141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3062 1.9590 0.0442 4.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3438 -82.3697 -88.9306 -0.4923 -4.0877 -1.3900

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