GENERAL INFO

Title: 000066705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.42676125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3362 0.9835 0.0051 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2184 -106.4618 -118.5852 -15.9688 -0.0039 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -1106.42674632 Eh
Zero-point correction 0.239064 Eh
Thermal correction to Energy 0.253984 Eh
Thermal correction to Enthalpy 0.254928 Eh
Thermal correction to Gibbs Free Energy 0.196797 Eh
Sum of electronic and zero-point Energies -1106.187682 Eh
Sum of electronic and thermal Energies -1106.172762 Eh
Sum of electronic and thermal Enthalpies -1106.171818 Eh
Sum of electronic and thermal Free Energies -1106.229949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 0.9495 0.0031 1.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9807 -105.8861 -118.5850 -16.2054 0.0105 0.0254

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