GENERAL INFO

Title: 000277229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2S6
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: -3191.87155803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7895 -6.7782 3.1714 8.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6983 -202.8174 -203.1113 10.4153 9.0109 5.6237

JOB |

Energies

Energy Value Units
SCF Done: -3191.87151137 Eh
Zero-point correction 0.300907 Eh
Thermal correction to Energy 0.326224 Eh
Thermal correction to Enthalpy 0.327168 Eh
Thermal correction to Gibbs Free Energy 0.239166 Eh
Sum of electronic and zero-point Energies -3191.570604 Eh
Sum of electronic and thermal Energies -3191.545287 Eh
Sum of electronic and thermal Enthalpies -3191.544343 Eh
Sum of electronic and thermal Free Energies -3191.632346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9889 4.1047 -5.1192 8.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1729 -193.0287 -204.4202 -11.1050 -6.2021 0.3030

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