GENERAL INFO

Title: 000133357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 2 S 2
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: -1728.17515538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9169 2.2284 1.3241 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9063 -132.9838 -156.1811 3.2297 -4.5268 -2.5625

JOB |

Energies

Energy Value Units
SCF Done: -1728.17517631 Eh
Zero-point correction 0.283541 Eh
Thermal correction to Energy 0.304145 Eh
Thermal correction to Enthalpy 0.305089 Eh
Thermal correction to Gibbs Free Energy 0.230226 Eh
Sum of electronic and zero-point Energies -1727.891635 Eh
Sum of electronic and thermal Energies -1727.871031 Eh
Sum of electronic and thermal Enthalpies -1727.870087 Eh
Sum of electronic and thermal Free Energies -1727.944950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9862 -2.1501 -1.2441 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7711 -133.0897 -155.9627 -3.5407 4.5500 -2.9436

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