GENERAL INFO

Title: 000236604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2S
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: -1009.20964603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7475 0.8377 -3.2296 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2145 -99.9353 -108.7685 -2.3220 -21.9787 -3.1158

JOB |

Energies

Energy Value Units
SCF Done: -1009.20960349 Eh
Zero-point correction 0.214334 Eh
Thermal correction to Energy 0.228762 Eh
Thermal correction to Enthalpy 0.229706 Eh
Thermal correction to Gibbs Free Energy 0.170173 Eh
Sum of electronic and zero-point Energies -1008.995270 Eh
Sum of electronic and thermal Energies -1008.980842 Eh
Sum of electronic and thermal Enthalpies -1008.979898 Eh
Sum of electronic and thermal Free Energies -1009.039430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3280 1.7949 2.3537 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7129 -105.6266 -94.5345 17.6680 10.0347 1.2239

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