GENERAL INFO

Title: 000200836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: -1692.16764783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 3.6997 -0.7430 7.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3985 -118.5324 -147.2136 -15.1707 9.2219 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -1692.16762977 Eh
Zero-point correction 0.306896 Eh
Thermal correction to Energy 0.331555 Eh
Thermal correction to Enthalpy 0.332500 Eh
Thermal correction to Gibbs Free Energy 0.248386 Eh
Sum of electronic and zero-point Energies -1691.860734 Eh
Sum of electronic and thermal Energies -1691.836074 Eh
Sum of electronic and thermal Enthalpies -1691.835130 Eh
Sum of electronic and thermal Free Energies -1691.919244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5172 3.6480 1.0145 7.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9881 -118.9529 -147.6916 16.2148 10.6410 0.5492

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