GENERAL INFO

Title: 000017426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 4 P 1 S 2
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: -1714.16404801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5520 0.1283 -2.0617 5.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7310 -102.2192 -114.3043 8.2888 -10.4278 -1.0801

JOB |

Energies

Energy Value Units
SCF Done: -1714.16393034 Eh
Zero-point correction 0.239731 Eh
Thermal correction to Energy 0.259801 Eh
Thermal correction to Enthalpy 0.260745 Eh
Thermal correction to Gibbs Free Energy 0.187931 Eh
Sum of electronic and zero-point Energies -1713.924200 Eh
Sum of electronic and thermal Energies -1713.904130 Eh
Sum of electronic and thermal Enthalpies -1713.903186 Eh
Sum of electronic and thermal Free Energies -1713.976000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6743 -0.0507 -1.7040 5.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2878 -100.1011 -112.4346 8.1400 6.1119 -0.6156

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