GENERAL INFO

Title: 000101348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 4 P 2 S 1
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: -1697.29630773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -4.0050 1.7507 4.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7165 -111.7847 -118.1222 -3.0620 -8.1027 2.7750

JOB |

Energies

Energy Value Units
SCF Done: -1697.29616889 Eh
Zero-point correction 0.280363 Eh
Thermal correction to Energy 0.302844 Eh
Thermal correction to Enthalpy 0.303788 Eh
Thermal correction to Gibbs Free Energy 0.224327 Eh
Sum of electronic and zero-point Energies -1697.015806 Eh
Sum of electronic and thermal Energies -1696.993325 Eh
Sum of electronic and thermal Enthalpies -1696.992381 Eh
Sum of electronic and thermal Free Energies -1697.071842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -3.4911 -2.5716 4.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0645 -109.8903 -117.0030 5.1534 -8.0213 -0.7080

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