GENERAL INFO

Title: 000004790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 2 P 1 S 3
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: -1961.94836153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 0.9544 -3.5245 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8881 -98.4125 -118.7750 -8.3014 -5.1813 0.3293

JOB |

Energies

Energy Value Units
SCF Done: -1961.94820365 Eh
Zero-point correction 0.236108 Eh
Thermal correction to Energy 0.256358 Eh
Thermal correction to Enthalpy 0.257302 Eh
Thermal correction to Gibbs Free Energy 0.180053 Eh
Sum of electronic and zero-point Energies -1961.712096 Eh
Sum of electronic and thermal Energies -1961.691846 Eh
Sum of electronic and thermal Enthalpies -1961.690902 Eh
Sum of electronic and thermal Free Energies -1961.768151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 1.1212 -3.6367 3.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5694 -102.8847 -117.0867 -9.9129 -6.8997 -1.9388

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