GENERAL INFO

Title: 000264061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167219
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: -1069.32347293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1465 1.0613 1.2360 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2277 -102.1768 -116.1738 1.9546 -2.9067 -1.8528

JOB |

Energies

Energy Value Units
SCF Done: -1069.32352164 Eh
Zero-point correction 0.239906 Eh
Thermal correction to Energy 0.255322 Eh
Thermal correction to Enthalpy 0.256267 Eh
Thermal correction to Gibbs Free Energy 0.194294 Eh
Sum of electronic and zero-point Energies -1069.083615 Eh
Sum of electronic and thermal Energies -1069.068199 Eh
Sum of electronic and thermal Enthalpies -1069.067255 Eh
Sum of electronic and thermal Free Energies -1069.129227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1094 1.3864 0.9433 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4266 -104.5789 -113.6588 1.0374 -1.7524 -5.3435

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