GENERAL INFO

Title: 000020107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 2 O 8 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: -1901.00616782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 5.7452 0.0315 5.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2689 -172.9637 -146.7551 -0.1622 41.5980 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -1901.00614839 Eh
Zero-point correction 0.359483 Eh
Thermal correction to Energy 0.389309 Eh
Thermal correction to Enthalpy 0.390253 Eh
Thermal correction to Gibbs Free Energy 0.290474 Eh
Sum of electronic and zero-point Energies -1900.646666 Eh
Sum of electronic and thermal Energies -1900.616840 Eh
Sum of electronic and thermal Enthalpies -1900.615895 Eh
Sum of electronic and thermal Free Energies -1900.715674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 5.7452 0.0207 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6473 -171.7038 -144.3765 -0.2224 42.5886 -0.0619

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