GENERAL INFO

Title: 000013709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 O 4 P 1 S 3
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: -2179.92717766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9396 3.5514 1.7231 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2983 -112.2746 -130.8092 7.5831 -4.2119 2.0673

JOB |

Energies

Energy Value Units
SCF Done: -2179.92721700 Eh
Zero-point correction 0.182827 Eh
Thermal correction to Energy 0.203322 Eh
Thermal correction to Enthalpy 0.204266 Eh
Thermal correction to Gibbs Free Energy 0.130782 Eh
Sum of electronic and zero-point Energies -2179.744390 Eh
Sum of electronic and thermal Energies -2179.723895 Eh
Sum of electronic and thermal Enthalpies -2179.722951 Eh
Sum of electronic and thermal Free Energies -2179.796435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7717 -3.7150 -1.6550 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1523 -111.5431 -130.0922 -8.5957 3.5277 2.1379

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