GENERAL INFO

Title: 000084119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 5 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: -1597.65589088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6863 -0.8087 -0.7523 7.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7902 -108.4637 -134.8261 5.5261 1.7070 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -1597.65590140 Eh
Zero-point correction 0.262483 Eh
Thermal correction to Energy 0.284358 Eh
Thermal correction to Enthalpy 0.285303 Eh
Thermal correction to Gibbs Free Energy 0.207514 Eh
Sum of electronic and zero-point Energies -1597.393418 Eh
Sum of electronic and thermal Energies -1597.371543 Eh
Sum of electronic and thermal Enthalpies -1597.370599 Eh
Sum of electronic and thermal Free Energies -1597.448387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6952 -0.4576 -0.9294 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0193 -108.0387 -134.7079 3.7686 1.5377 0.6719

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