GENERAL INFO

Title: 000156119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 6 P 1 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: -1957.74036514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3119 -0.9670 0.9133 1.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5007 -127.6218 -135.0941 -7.9587 0.0441 1.0289

JOB |

Energies

Energy Value Units
SCF Done: -1957.74031634 Eh
Zero-point correction 0.270192 Eh
Thermal correction to Energy 0.294324 Eh
Thermal correction to Enthalpy 0.295268 Eh
Thermal correction to Gibbs Free Energy 0.213266 Eh
Sum of electronic and zero-point Energies -1957.470124 Eh
Sum of electronic and thermal Energies -1957.445993 Eh
Sum of electronic and thermal Enthalpies -1957.445049 Eh
Sum of electronic and thermal Free Energies -1957.527050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 1.4257 0.3703 1.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5348 -135.4894 -128.3144 2.6234 7.3391 1.6104

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