GENERAL INFO

Title: 000267963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O8P2S
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: -2459.28470298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0361 0.5419 0.0325 0.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9459 -212.1994 -206.3335 -0.4563 -27.7631 0.1704

JOB |

Energies

Energy Value Units
SCF Done: -2459.28468159 Eh
Zero-point correction 0.452710 Eh
Thermal correction to Energy 0.489105 Eh
Thermal correction to Enthalpy 0.490050 Eh
Thermal correction to Gibbs Free Energy 0.378894 Eh
Sum of electronic and zero-point Energies -2458.831972 Eh
Sum of electronic and thermal Energies -2458.795576 Eh
Sum of electronic and thermal Enthalpies -2458.794632 Eh
Sum of electronic and thermal Free Energies -2458.905787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 -0.5413 0.0382 0.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2583 -212.6649 -206.0194 -0.1597 27.9517 -0.0865

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