GENERAL INFO

Title: 000290952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2S
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: -818.896783618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4248 -1.6556 -1.1333 2.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5279 -69.8371 -76.9459 0.6690 -1.4362 2.1082

JOB |

Energies

Energy Value Units
SCF Done: -818.896775086 Eh
Zero-point correction 0.185024 Eh
Thermal correction to Energy 0.197071 Eh
Thermal correction to Enthalpy 0.198015 Eh
Thermal correction to Gibbs Free Energy 0.146685 Eh
Sum of electronic and zero-point Energies -818.711751 Eh
Sum of electronic and thermal Energies -818.699704 Eh
Sum of electronic and thermal Enthalpies -818.698760 Eh
Sum of electronic and thermal Free Energies -818.750090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4782 1.8322 0.7166 2.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6556 -68.6247 -77.3539 -0.4174 1.9575 0.3590

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