GENERAL INFO

Title: 000083381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 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: -1522.52292826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2382 -1.2289 -3.1437 7.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4952 -114.6737 -125.2921 -8.8134 0.7078 3.3805

JOB |

Energies

Energy Value Units
SCF Done: -1522.52302647 Eh
Zero-point correction 0.258833 Eh
Thermal correction to Energy 0.278534 Eh
Thermal correction to Enthalpy 0.279478 Eh
Thermal correction to Gibbs Free Energy 0.208762 Eh
Sum of electronic and zero-point Energies -1522.264193 Eh
Sum of electronic and thermal Energies -1522.244492 Eh
Sum of electronic and thermal Enthalpies -1522.243548 Eh
Sum of electronic and thermal Free Energies -1522.314265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5782 0.0163 -2.6511 7.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6496 -112.3092 -124.1930 -2.3043 2.8795 3.5339

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