GENERAL INFO

Title: 000289918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2S
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: -1046.07976906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6479 -3.6828 -1.6708 4.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4932 -104.3720 -106.1135 11.0270 2.7044 5.0457

JOB |

Energies

Energy Value Units
SCF Done: -1046.07978140 Eh
Zero-point correction 0.200157 Eh
Thermal correction to Energy 0.213584 Eh
Thermal correction to Enthalpy 0.214529 Eh
Thermal correction to Gibbs Free Energy 0.158341 Eh
Sum of electronic and zero-point Energies -1045.879624 Eh
Sum of electronic and thermal Energies -1045.866197 Eh
Sum of electronic and thermal Enthalpies -1045.865253 Eh
Sum of electronic and thermal Free Energies -1045.921441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7572 3.9610 0.2759 4.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0061 -99.4902 -109.9784 9.5906 2.6203 -2.2458

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