GENERAL INFO

Title: 000094080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 1 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -954.350395674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0725 2.3461 0.0003 5.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4683 -64.6219 -96.9926 7.4456 -0.0012 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -954.350415866 Eh
Zero-point correction 0.215258 Eh
Thermal correction to Energy 0.227717 Eh
Thermal correction to Enthalpy 0.228661 Eh
Thermal correction to Gibbs Free Energy 0.176552 Eh
Sum of electronic and zero-point Energies -954.135158 Eh
Sum of electronic and thermal Energies -954.122699 Eh
Sum of electronic and thermal Enthalpies -954.121755 Eh
Sum of electronic and thermal Free Energies -954.173864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5482 -2.6618 0.0016 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7190 -63.7790 -96.9922 7.8111 -0.0024 0.0013

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