GENERAL INFO

Title: 000218879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2OS2
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: -1526.37400900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6748 -0.8076 -3.5445 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5552 -123.5608 -137.9789 7.4662 1.7808 2.7990

JOB |

Energies

Energy Value Units
SCF Done: -1526.37401248 Eh
Zero-point correction 0.339462 Eh
Thermal correction to Energy 0.359828 Eh
Thermal correction to Enthalpy 0.360772 Eh
Thermal correction to Gibbs Free Energy 0.286450 Eh
Sum of electronic and zero-point Energies -1526.034550 Eh
Sum of electronic and thermal Energies -1526.014185 Eh
Sum of electronic and thermal Enthalpies -1526.013241 Eh
Sum of electronic and thermal Free Energies -1526.087563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7378 -0.0673 3.6227 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5103 -125.3550 -134.9437 -6.9456 2.9345 -5.2678

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