GENERAL INFO

Title: 000065521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 4 S 4
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: -2168.16903503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0891 0.3693 2.7879 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2055 -128.1771 -128.6079 37.0385 -18.8688 -3.4531

JOB |

Energies

Energy Value Units
SCF Done: -2168.16899423 Eh
Zero-point correction 0.229851 Eh
Thermal correction to Energy 0.251594 Eh
Thermal correction to Enthalpy 0.252538 Eh
Thermal correction to Gibbs Free Energy 0.173676 Eh
Sum of electronic and zero-point Energies -2167.939143 Eh
Sum of electronic and thermal Energies -2167.917400 Eh
Sum of electronic and thermal Enthalpies -2167.916456 Eh
Sum of electronic and thermal Free Energies -2167.995318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2573 -2.3851 1.0722 4.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0595 -130.0007 -123.5258 4.3085 41.0259 -4.3096

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