GENERAL INFO

Title: 000248726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2S2
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: -1753.27142191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5407 -6.0372 0.9901 6.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1602 -181.3802 -161.1413 -10.1362 2.4349 3.7771

JOB |

Energies

Energy Value Units
SCF Done: -1753.27136917 Eh
Zero-point correction 0.336216 Eh
Thermal correction to Energy 0.359069 Eh
Thermal correction to Enthalpy 0.360013 Eh
Thermal correction to Gibbs Free Energy 0.278724 Eh
Sum of electronic and zero-point Energies -1752.935153 Eh
Sum of electronic and thermal Energies -1752.912300 Eh
Sum of electronic and thermal Enthalpies -1752.911356 Eh
Sum of electronic and thermal Free Energies -1752.992645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7765 3.2394 0.1186 6.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6276 -164.8966 -160.4232 10.7947 -0.6053 -0.3151

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