GENERAL INFO

Title: 000200998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2109.89881400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9078 -3.7852 -0.8934 7.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5696 -178.8765 -134.1149 -8.8299 -3.6564 -1.9464

JOB |

Energies

Energy Value Units
SCF Done: -2109.89877790 Eh
Zero-point correction 0.296353 Eh
Thermal correction to Energy 0.321496 Eh
Thermal correction to Enthalpy 0.322440 Eh
Thermal correction to Gibbs Free Energy 0.237595 Eh
Sum of electronic and zero-point Energies -2109.602425 Eh
Sum of electronic and thermal Energies -2109.577282 Eh
Sum of electronic and thermal Enthalpies -2109.576338 Eh
Sum of electronic and thermal Free Energies -2109.661183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9932 3.6747 -0.7764 7.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0246 -179.1357 -133.9410 -10.9931 3.6423 1.6652

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