GENERAL INFO

Title: 000008262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1372.17680164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 10.0642 0.0405 10.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5715 -100.1440 -106.5987 0.0001 0.0073 0.0710

JOB |

Energies

Energy Value Units
SCF Done: -1372.17680166 Eh
Zero-point correction 0.224377 Eh
Thermal correction to Energy 0.242593 Eh
Thermal correction to Enthalpy 0.243537 Eh
Thermal correction to Gibbs Free Energy 0.177586 Eh
Sum of electronic and zero-point Energies -1371.952424 Eh
Sum of electronic and thermal Energies -1371.934209 Eh
Sum of electronic and thermal Enthalpies -1371.933265 Eh
Sum of electronic and thermal Free Energies -1371.999215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 10.0643 -0.0074 10.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5715 -99.6448 -106.5991 0.0000 0.0088 -0.0011

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