GENERAL INFO

Title: 000082466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2093.80829153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0051 -0.0002 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7718 -130.3571 -141.2209 0.0038 29.3921 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2093.80825411 Eh
Zero-point correction 0.290258 Eh
Thermal correction to Energy 0.311391 Eh
Thermal correction to Enthalpy 0.312335 Eh
Thermal correction to Gibbs Free Energy 0.232934 Eh
Sum of electronic and zero-point Energies -2093.517996 Eh
Sum of electronic and thermal Energies -2093.496863 Eh
Sum of electronic and thermal Enthalpies -2093.495919 Eh
Sum of electronic and thermal Free Energies -2093.575320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0001 0.0051 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4444 -134.5421 -130.3604 -36.1027 -0.0003 -0.0004

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