GENERAL INFO

Title: 000025987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 O 3 P 1 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: -2502.77587665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8549 3.3385 1.6633 4.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5032 -120.0295 -139.3098 6.9964 -5.1936 1.1661

JOB |

Energies

Energy Value Units
SCF Done: -2502.77586132 Eh
Zero-point correction 0.179470 Eh
Thermal correction to Energy 0.200712 Eh
Thermal correction to Enthalpy 0.201656 Eh
Thermal correction to Gibbs Free Energy 0.125659 Eh
Sum of electronic and zero-point Energies -2502.596391 Eh
Sum of electronic and thermal Energies -2502.575150 Eh
Sum of electronic and thermal Enthalpies -2502.574205 Eh
Sum of electronic and thermal Free Energies -2502.650202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5756 -3.4756 -1.8294 4.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9681 -119.3113 -138.5765 -6.8905 3.5225 2.5789

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