GENERAL INFO

Title: 000003286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 4 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: -2930.49031459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.0057 2.5305 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1504 -169.5558 -140.3689 -4.9071 -0.1638 -0.1524

JOB |

Energies

Energy Value Units
SCF Done: -2930.49016879 Eh
Zero-point correction 0.312978 Eh
Thermal correction to Energy 0.341267 Eh
Thermal correction to Enthalpy 0.342211 Eh
Thermal correction to Gibbs Free Energy 0.248862 Eh
Sum of electronic and zero-point Energies -2930.177191 Eh
Sum of electronic and thermal Energies -2930.148902 Eh
Sum of electronic and thermal Enthalpies -2930.147957 Eh
Sum of electronic and thermal Free Energies -2930.241307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 2.5289 0.0019 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0382 -140.4957 -165.6655 0.0143 3.7978 -0.0151

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