GENERAL INFO

Title: 000233993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NS
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: -992.019275836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4855 -0.2753 0.8929 1.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8501 -97.9136 -97.7063 0.3631 -0.2256 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -992.019256408 Eh
Zero-point correction 0.207165 Eh
Thermal correction to Energy 0.219175 Eh
Thermal correction to Enthalpy 0.220120 Eh
Thermal correction to Gibbs Free Energy 0.166661 Eh
Sum of electronic and zero-point Energies -991.812091 Eh
Sum of electronic and thermal Energies -991.800081 Eh
Sum of electronic and thermal Enthalpies -991.799137 Eh
Sum of electronic and thermal Free Energies -991.852595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 -0.9061 0.0001 1.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8454 -97.9085 -97.9021 0.3978 -0.0407 -0.0079

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