GENERAL INFO

Title: 000108627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1067.20652296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 4.4884 0.0074 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2201 -93.1050 -112.1684 -12.9477 -0.0380 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1067.20654622 Eh
Zero-point correction 0.211731 Eh
Thermal correction to Energy 0.225205 Eh
Thermal correction to Enthalpy 0.226150 Eh
Thermal correction to Gibbs Free Energy 0.170966 Eh
Sum of electronic and zero-point Energies -1066.994815 Eh
Sum of electronic and thermal Energies -1066.981341 Eh
Sum of electronic and thermal Enthalpies -1066.980397 Eh
Sum of electronic and thermal Free Energies -1067.035580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7561 -4.5470 0.0086 4.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5409 -93.6658 -112.1689 -13.4068 0.0442 -0.0012

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