GENERAL INFO

Title: 000296439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2S
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: -1047.25758890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6147 4.1047 0.3549 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4019 -98.8825 -110.5136 -8.9048 -2.5929 0.4730

JOB |

Energies

Energy Value Units
SCF Done: -1047.25761205 Eh
Zero-point correction 0.223050 Eh
Thermal correction to Energy 0.237181 Eh
Thermal correction to Enthalpy 0.238125 Eh
Thermal correction to Gibbs Free Energy 0.181658 Eh
Sum of electronic and zero-point Energies -1047.034562 Eh
Sum of electronic and thermal Energies -1047.020431 Eh
Sum of electronic and thermal Enthalpies -1047.019487 Eh
Sum of electronic and thermal Free Energies -1047.075954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6544 3.1994 0.4679 4.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0928 -94.3335 -110.4953 -4.1307 -2.7122 1.5132

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