GENERAL INFO

Title: 000201116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119737
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: -1597.65132058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0467 -0.1680 -0.2804 7.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7128 -108.5584 -134.6179 3.9401 0.3845 0.3154

JOB |

Energies

Energy Value Units
SCF Done: -1597.65131220 Eh
Zero-point correction 0.261573 Eh
Thermal correction to Energy 0.282909 Eh
Thermal correction to Enthalpy 0.283853 Eh
Thermal correction to Gibbs Free Energy 0.207523 Eh
Sum of electronic and zero-point Energies -1597.389739 Eh
Sum of electronic and thermal Energies -1597.368403 Eh
Sum of electronic and thermal Enthalpies -1597.367459 Eh
Sum of electronic and thermal Free Energies -1597.443790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0348 0.1418 -0.4963 7.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2671 -108.3243 -134.5213 2.5339 0.3601 0.9974

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