GENERAL INFO

Title: 000025057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1297.81838343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 3.0092 1.1604 3.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3861 -104.4072 -104.1197 0.0967 -3.5034 1.0179

JOB |

Energies

Energy Value Units
SCF Done: -1297.81817847 Eh
Zero-point correction 0.293279 Eh
Thermal correction to Energy 0.307910 Eh
Thermal correction to Enthalpy 0.308854 Eh
Thermal correction to Gibbs Free Energy 0.250236 Eh
Sum of electronic and zero-point Energies -1297.524899 Eh
Sum of electronic and thermal Energies -1297.510269 Eh
Sum of electronic and thermal Enthalpies -1297.509324 Eh
Sum of electronic and thermal Free Energies -1297.567942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.1173 0.9645 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6267 -102.9537 -104.2447 2.0906 -3.4483 0.8665

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