GENERAL INFO

Title: 000264053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS
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: -1030.30740555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5406 -2.2792 0.0059 4.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8823 -90.6423 -104.5372 19.2453 -0.0286 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1030.30741392 Eh
Zero-point correction 0.224247 Eh
Thermal correction to Energy 0.239058 Eh
Thermal correction to Enthalpy 0.240003 Eh
Thermal correction to Gibbs Free Energy 0.180666 Eh
Sum of electronic and zero-point Energies -1030.083167 Eh
Sum of electronic and thermal Energies -1030.068356 Eh
Sum of electronic and thermal Enthalpies -1030.067411 Eh
Sum of electronic and thermal Free Energies -1030.126748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 2.3225 0.0075 4.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5924 -90.6731 -104.5373 18.4180 0.0272 -0.0059

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