GENERAL INFO

Title: 000070876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 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: -1597.50572727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3957 3.5839 2.2398 4.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3385 -139.3945 -133.7504 3.8497 0.8842 3.4703

JOB |

Energies

Energy Value Units
SCF Done: -1597.50567741 Eh
Zero-point correction 0.248368 Eh
Thermal correction to Energy 0.266167 Eh
Thermal correction to Enthalpy 0.267112 Eh
Thermal correction to Gibbs Free Energy 0.198676 Eh
Sum of electronic and zero-point Energies -1597.257310 Eh
Sum of electronic and thermal Energies -1597.239510 Eh
Sum of electronic and thermal Enthalpies -1597.238566 Eh
Sum of electronic and thermal Free Energies -1597.307001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5010 3.7415 -1.8851 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4630 -129.9790 -140.6537 5.5071 3.9056 2.0686

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