GENERAL INFO

Title: 000102687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 7 P 1 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: -1578.54760251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0000 -1.6178 -0.7279 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5389 -108.6773 -118.8736 4.7481 -4.0030 -7.0069

JOB |

Energies

Energy Value Units
SCF Done: -1578.54749884 Eh
Zero-point correction 0.235159 Eh
Thermal correction to Energy 0.258009 Eh
Thermal correction to Enthalpy 0.258953 Eh
Thermal correction to Gibbs Free Energy 0.178564 Eh
Sum of electronic and zero-point Energies -1578.312340 Eh
Sum of electronic and thermal Energies -1578.289490 Eh
Sum of electronic and thermal Enthalpies -1578.288546 Eh
Sum of electronic and thermal Free Energies -1578.368935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5192 -0.2142 -0.8686 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4295 -106.1624 -120.5474 -5.6731 -8.2077 -0.4538

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