GENERAL INFO

Title: 000093708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 S 2
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: -1486.94205587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 2.1980 1.2388 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8447 -112.2987 -127.7695 -1.8560 -1.8492 -6.8866

JOB |

Energies

Energy Value Units
SCF Done: -1486.94201962 Eh
Zero-point correction 0.296688 Eh
Thermal correction to Energy 0.315956 Eh
Thermal correction to Enthalpy 0.316901 Eh
Thermal correction to Gibbs Free Energy 0.248275 Eh
Sum of electronic and zero-point Energies -1486.645331 Eh
Sum of electronic and thermal Energies -1486.626063 Eh
Sum of electronic and thermal Enthalpies -1486.625119 Eh
Sum of electronic and thermal Free Energies -1486.693745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -2.2129 -1.1410 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6835 -112.1808 -126.7692 3.0907 1.3638 -7.0767

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