GENERAL INFO

Title: 000178064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 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: -1275.86219529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1907 -5.0277 -0.8392 6.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9290 -127.6756 -135.9937 16.5162 13.2368 -5.9571

JOB |

Energies

Energy Value Units
SCF Done: -1275.86216964 Eh
Zero-point correction 0.273583 Eh
Thermal correction to Energy 0.291568 Eh
Thermal correction to Enthalpy 0.292513 Eh
Thermal correction to Gibbs Free Energy 0.226067 Eh
Sum of electronic and zero-point Energies -1275.588587 Eh
Sum of electronic and thermal Energies -1275.570601 Eh
Sum of electronic and thermal Enthalpies -1275.569657 Eh
Sum of electronic and thermal Free Energies -1275.636102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7246 4.4102 -1.3297 6.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3461 -124.2478 -137.7124 15.1572 -14.3286 4.1330

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