GENERAL INFO

Title: 000195184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 11 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: -2143.61015628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6482 1.2793 -0.6663 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3881 -160.0451 -127.8714 -1.6084 24.1378 -13.4820

JOB |

Energies

Energy Value Units
SCF Done: -2143.61004466 Eh
Zero-point correction 0.231946 Eh
Thermal correction to Energy 0.255165 Eh
Thermal correction to Enthalpy 0.256109 Eh
Thermal correction to Gibbs Free Energy 0.180131 Eh
Sum of electronic and zero-point Energies -2143.378099 Eh
Sum of electronic and thermal Energies -2143.354880 Eh
Sum of electronic and thermal Enthalpies -2143.353936 Eh
Sum of electronic and thermal Free Energies -2143.429914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9998 -0.2984 -0.0976 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8137 -159.5467 -138.5330 3.3180 -28.3598 4.1697

Report data Creative Commons License
This HTML file Creative Commons License