GENERAL INFO

Title: 000167252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 S 4
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: -2393.41676616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 -9.2990 -0.2834 9.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7336 -179.3607 -170.3980 0.3292 -5.0719 -0.4855

JOB |

Energies

Energy Value Units
SCF Done: -2393.41675352 Eh
Zero-point correction 0.248430 Eh
Thermal correction to Energy 0.270235 Eh
Thermal correction to Enthalpy 0.271179 Eh
Thermal correction to Gibbs Free Energy 0.191425 Eh
Sum of electronic and zero-point Energies -2393.168323 Eh
Sum of electronic and thermal Energies -2393.146519 Eh
Sum of electronic and thermal Enthalpies -2393.145574 Eh
Sum of electronic and thermal Free Energies -2393.225328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5174 9.2899 0.0241 9.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1252 -169.9936 -171.9877 0.2494 3.0416 0.1483

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