GENERAL INFO

Title: 000116016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3 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: -1272.66335042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9071 7.1212 -0.0114 8.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1017 -131.3530 -112.4638 -3.9106 10.1720 3.4257

JOB |

Energies

Energy Value Units
SCF Done: -1272.66334497 Eh
Zero-point correction 0.232878 Eh
Thermal correction to Energy 0.251439 Eh
Thermal correction to Enthalpy 0.252383 Eh
Thermal correction to Gibbs Free Energy 0.184264 Eh
Sum of electronic and zero-point Energies -1272.430467 Eh
Sum of electronic and thermal Energies -1272.411906 Eh
Sum of electronic and thermal Enthalpies -1272.410962 Eh
Sum of electronic and thermal Free Energies -1272.479081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2968 -6.6068 1.7542 8.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5543 -129.4740 -110.3739 -4.2709 -6.0096 1.4269

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