GENERAL INFO

Title: 000238994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4S2
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: -1487.87042713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0185 2.9923 2.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5917 -114.5879 -107.6684 -18.5272 0.1144 0.0639

JOB |

Energies

Energy Value Units
SCF Done: -1487.87042503 Eh
Zero-point correction 0.269510 Eh
Thermal correction to Energy 0.290888 Eh
Thermal correction to Enthalpy 0.291832 Eh
Thermal correction to Gibbs Free Energy 0.214505 Eh
Sum of electronic and zero-point Energies -1487.600915 Eh
Sum of electronic and thermal Energies -1487.579537 Eh
Sum of electronic and thermal Enthalpies -1487.578593 Eh
Sum of electronic and thermal Free Energies -1487.655920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0007 2.9920 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4369 -112.7459 -109.1023 -19.1225 0.0030 0.0056

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