GENERAL INFO

Title: 000113812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 6 P 2 S 4
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: -3040.27384708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -4.3279 -0.0232 4.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3060 -147.5986 -166.0473 -0.0303 0.3584 0.0691

JOB |

Energies

Energy Value Units
SCF Done: -3040.27362999 Eh
Zero-point correction 0.272011 Eh
Thermal correction to Energy 0.300240 Eh
Thermal correction to Enthalpy 0.301184 Eh
Thermal correction to Gibbs Free Energy 0.207414 Eh
Sum of electronic and zero-point Energies -3040.001618 Eh
Sum of electronic and thermal Energies -3039.973390 Eh
Sum of electronic and thermal Enthalpies -3039.972446 Eh
Sum of electronic and thermal Free Energies -3040.066216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.3266 -0.0012 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8598 -144.8299 -166.4966 -0.0431 -2.6041 -0.0450

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