GENERAL INFO

Title: 000216677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2S2
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: -1758.04809805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4712 0.6659 -1.3136 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3778 -170.0660 -158.6961 -0.2331 -1.7279 -7.0261

JOB |

Energies

Energy Value Units
SCF Done: -1758.04815629 Eh
Zero-point correction 0.429491 Eh
Thermal correction to Energy 0.453125 Eh
Thermal correction to Enthalpy 0.454069 Eh
Thermal correction to Gibbs Free Energy 0.375938 Eh
Sum of electronic and zero-point Energies -1757.618665 Eh
Sum of electronic and thermal Energies -1757.595031 Eh
Sum of electronic and thermal Enthalpies -1757.594087 Eh
Sum of electronic and thermal Free Energies -1757.672218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9731 3.6222 0.3828 3.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2994 -164.8394 -164.9918 2.1368 6.0865 6.8610

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