GENERAL INFO

Title: 000267961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O6P2S3
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: -3104.97857018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2609 -0.3008 -0.1257 0.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6674 -228.4690 -205.9371 1.1331 9.0925 1.3308

JOB |

Energies

Energy Value Units
SCF Done: -3104.97839844 Eh
Zero-point correction 0.448409 Eh
Thermal correction to Energy 0.484574 Eh
Thermal correction to Enthalpy 0.485518 Eh
Thermal correction to Gibbs Free Energy 0.370956 Eh
Sum of electronic and zero-point Energies -3104.529989 Eh
Sum of electronic and thermal Energies -3104.493824 Eh
Sum of electronic and thermal Enthalpies -3104.492880 Eh
Sum of electronic and thermal Free Energies -3104.607443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 -0.3114 -0.1169 0.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2501 -228.2627 -207.7579 2.0842 8.7143 3.1550

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