GENERAL INFO

Title: 000198299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 2 O 4 P 1 S 1
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: -1576.53932264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 -1.7406 0.6258 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2871 -109.8552 -134.2834 8.6168 0.5272 2.0265

JOB |

Energies

Energy Value Units
SCF Done: -1576.53928532 Eh
Zero-point correction 0.249258 Eh
Thermal correction to Energy 0.271510 Eh
Thermal correction to Enthalpy 0.272454 Eh
Thermal correction to Gibbs Free Energy 0.194332 Eh
Sum of electronic and zero-point Energies -1576.290028 Eh
Sum of electronic and thermal Energies -1576.267775 Eh
Sum of electronic and thermal Enthalpies -1576.266831 Eh
Sum of electronic and thermal Free Energies -1576.344953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2636 -1.7856 -0.6519 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5599 -110.0261 -134.1227 -7.4781 1.9333 -2.5316

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