GENERAL INFO

Title: 000076025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 4 P 2 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: -3004.18416403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8670 -1.1776 0.3388 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2324 -155.1445 -163.9649 -11.1352 -15.3818 -17.2931

JOB |

Energies

Energy Value Units
SCF Done: -3004.18398433 Eh
Zero-point correction 0.280082 Eh
Thermal correction to Energy 0.308122 Eh
Thermal correction to Enthalpy 0.309066 Eh
Thermal correction to Gibbs Free Energy 0.215552 Eh
Sum of electronic and zero-point Energies -3003.903902 Eh
Sum of electronic and thermal Energies -3003.875863 Eh
Sum of electronic and thermal Enthalpies -3003.874918 Eh
Sum of electronic and thermal Free Energies -3003.968432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9310 -0.6369 0.9260 2.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3638 -154.1722 -163.7405 -13.2533 -12.6766 -16.3077

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