GENERAL INFO

Title: 000027592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2 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: -1105.29076643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2273 -0.3133 4.2383 7.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0559 -97.9612 -112.9089 7.2426 22.3720 4.1220

JOB |

Energies

Energy Value Units
SCF Done: -1105.29076485 Eh
Zero-point correction 0.228908 Eh
Thermal correction to Energy 0.245072 Eh
Thermal correction to Enthalpy 0.246016 Eh
Thermal correction to Gibbs Free Energy 0.183938 Eh
Sum of electronic and zero-point Energies -1105.061857 Eh
Sum of electronic and thermal Energies -1105.045693 Eh
Sum of electronic and thermal Enthalpies -1105.044749 Eh
Sum of electronic and thermal Free Energies -1105.106827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2034 0.3924 4.2662 7.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3063 -98.6252 -112.7943 7.2748 -21.1175 -4.0507

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