GENERAL INFO

Title: 000238728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2S2
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: -1639.14203908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 -1.5197 0.0011 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7772 -137.2315 -139.6294 -8.0059 0.0068 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1639.14203947 Eh
Zero-point correction 0.317325 Eh
Thermal correction to Energy 0.337830 Eh
Thermal correction to Enthalpy 0.338774 Eh
Thermal correction to Gibbs Free Energy 0.261755 Eh
Sum of electronic and zero-point Energies -1638.824715 Eh
Sum of electronic and thermal Energies -1638.804209 Eh
Sum of electronic and thermal Enthalpies -1638.803265 Eh
Sum of electronic and thermal Free Energies -1638.880284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 -1.5134 0.0011 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8439 -136.6939 -139.6294 -7.6416 0.0066 0.0035

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