GENERAL INFO

Title: 000289136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NS
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: -1069.35289478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -1.8940 -1.0862 2.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7385 -97.5885 -120.1294 3.5211 1.2410 0.1280

JOB |

Energies

Energy Value Units
SCF Done: -1069.35290911 Eh
Zero-point correction 0.242931 Eh
Thermal correction to Energy 0.257227 Eh
Thermal correction to Enthalpy 0.258171 Eh
Thermal correction to Gibbs Free Energy 0.201889 Eh
Sum of electronic and zero-point Energies -1069.109978 Eh
Sum of electronic and thermal Energies -1069.095682 Eh
Sum of electronic and thermal Enthalpies -1069.094738 Eh
Sum of electronic and thermal Free Energies -1069.151020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -1.9393 0.9991 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0493 -96.6564 -120.0140 -3.1046 1.1798 0.5793

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