GENERAL INFO

Title: 000269741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174235
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: -931.879769562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2718 -3.8665 0.8813 6.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0459 -93.1977 -90.2436 0.7211 4.5649 0.0949

JOB |

Energies

Energy Value Units
SCF Done: -931.879777749 Eh
Zero-point correction 0.183763 Eh
Thermal correction to Energy 0.195189 Eh
Thermal correction to Enthalpy 0.196133 Eh
Thermal correction to Gibbs Free Energy 0.144894 Eh
Sum of electronic and zero-point Energies -931.696015 Eh
Sum of electronic and thermal Energies -931.684589 Eh
Sum of electronic and thermal Enthalpies -931.683644 Eh
Sum of electronic and thermal Free Energies -931.734884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0751 -4.1784 0.5509 6.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0679 -93.6826 -89.8870 2.1269 4.0437 0.0173

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