GENERAL INFO

Title: 000234669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2OS
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: -1122.44766034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7939 1.8076 -0.2044 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5906 -99.3335 -119.5047 -8.6383 2.3269 -1.5765

JOB |

Energies

Energy Value Units
SCF Done: -1122.44766473 Eh
Zero-point correction 0.228163 Eh
Thermal correction to Energy 0.243406 Eh
Thermal correction to Enthalpy 0.244350 Eh
Thermal correction to Gibbs Free Energy 0.184852 Eh
Sum of electronic and zero-point Energies -1122.219502 Eh
Sum of electronic and thermal Energies -1122.204259 Eh
Sum of electronic and thermal Enthalpies -1122.203315 Eh
Sum of electronic and thermal Free Energies -1122.262813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8584 -1.7162 0.0039 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2652 -100.4931 -119.7046 -7.7823 0.0093 -0.0059

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