GENERAL INFO

Title: 000052852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 4 P 2 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: -2329.59079847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 -2.3161 1.4811 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0359 -168.1853 -176.1615 4.7023 -0.3489 7.7568

JOB |

Energies

Energy Value Units
SCF Done: -2329.59063419 Eh
Zero-point correction 0.428779 Eh
Thermal correction to Energy 0.457649 Eh
Thermal correction to Enthalpy 0.458593 Eh
Thermal correction to Gibbs Free Energy 0.364834 Eh
Sum of electronic and zero-point Energies -2329.161855 Eh
Sum of electronic and thermal Energies -2329.132985 Eh
Sum of electronic and thermal Enthalpies -2329.132041 Eh
Sum of electronic and thermal Free Energies -2329.225801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 -2.5378 2.3718 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1187 -180.4775 -151.1162 7.2142 -5.2855 -0.3001

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