GENERAL INFO

Title: 000253124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4S2
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: -1409.37125285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0017 1.3118 1.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2522 -102.9567 -94.8026 -21.8400 -0.0259 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1409.37129904 Eh
Zero-point correction 0.216049 Eh
Thermal correction to Energy 0.233591 Eh
Thermal correction to Enthalpy 0.234535 Eh
Thermal correction to Gibbs Free Energy 0.165005 Eh
Sum of electronic and zero-point Energies -1409.155250 Eh
Sum of electronic and thermal Energies -1409.137708 Eh
Sum of electronic and thermal Enthalpies -1409.136764 Eh
Sum of electronic and thermal Free Energies -1409.206294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.3121 -0.0001 1.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2998 -94.2971 -100.9065 0.0072 -20.7652 0.0012

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