GENERAL INFO

Title: 000152078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 4 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: -1598.01701002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0099 0.6205 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1680 -139.6742 -132.9066 -26.4998 -0.2552 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -1598.01700745 Eh
Zero-point correction 0.297022 Eh
Thermal correction to Energy 0.320469 Eh
Thermal correction to Enthalpy 0.321413 Eh
Thermal correction to Gibbs Free Energy 0.238696 Eh
Sum of electronic and zero-point Energies -1597.719985 Eh
Sum of electronic and thermal Energies -1597.696538 Eh
Sum of electronic and thermal Enthalpies -1597.695594 Eh
Sum of electronic and thermal Free Energies -1597.778311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.0121 0.6204 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0091 -138.8326 -132.6426 -27.3221 0.3711 0.0844

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