GENERAL INFO

Title: 000232721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2S2
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: -1681.94945406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0004 0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7303 -157.7979 -159.1353 17.7262 -9.9650 3.6757

JOB |

Energies

Energy Value Units
SCF Done: -1681.94941078 Eh
Zero-point correction 0.413078 Eh
Thermal correction to Energy 0.436520 Eh
Thermal correction to Enthalpy 0.437464 Eh
Thermal correction to Gibbs Free Energy 0.353920 Eh
Sum of electronic and zero-point Energies -1681.536333 Eh
Sum of electronic and thermal Energies -1681.512891 Eh
Sum of electronic and thermal Enthalpies -1681.511947 Eh
Sum of electronic and thermal Free Energies -1681.595490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0004 -0.0007 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4707 -156.1073 -161.0894 -17.2093 10.1151 4.4292

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