GENERAL INFO

Title: 000262270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168564
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: -1030.21475408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 -1.0996 2.4852 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5239 -98.2021 -107.0743 -1.9066 1.6537 7.2422

JOB |

Energies

Energy Value Units
SCF Done: -1030.21479343 Eh
Zero-point correction 0.224421 Eh
Thermal correction to Energy 0.239635 Eh
Thermal correction to Enthalpy 0.240579 Eh
Thermal correction to Gibbs Free Energy 0.180256 Eh
Sum of electronic and zero-point Energies -1029.990373 Eh
Sum of electronic and thermal Energies -1029.975158 Eh
Sum of electronic and thermal Enthalpies -1029.974214 Eh
Sum of electronic and thermal Free Energies -1030.034537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 -1.6583 -2.2404 3.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9854 -98.1762 -106.1455 -1.5173 -3.9695 -7.0425

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