GENERAL INFO

Title: 000007188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 S 4
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: -2169.93880325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9519 6.2772 3.4228 7.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5069 -151.8492 -155.5883 -2.2705 15.2278 3.2621

JOB |

Energies

Energy Value Units
SCF Done: -2169.93882733 Eh
Zero-point correction 0.309494 Eh
Thermal correction to Energy 0.329363 Eh
Thermal correction to Enthalpy 0.330307 Eh
Thermal correction to Gibbs Free Energy 0.257298 Eh
Sum of electronic and zero-point Energies -2169.629334 Eh
Sum of electronic and thermal Energies -2169.609464 Eh
Sum of electronic and thermal Enthalpies -2169.608520 Eh
Sum of electronic and thermal Free Energies -2169.681529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 7.2134 -0.0101 7.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0407 -144.4467 -142.1195 0.0042 24.4252 -0.0913

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