GENERAL INFO

Title: 000175824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106961
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: -1576.58845535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0349 4.2016 2.7540 7.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9710 -131.3693 -122.1920 2.6526 1.6222 -0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1576.58833742 Eh
Zero-point correction 0.255005 Eh
Thermal correction to Energy 0.275149 Eh
Thermal correction to Enthalpy 0.276093 Eh
Thermal correction to Gibbs Free Energy 0.202878 Eh
Sum of electronic and zero-point Energies -1576.333333 Eh
Sum of electronic and thermal Energies -1576.313189 Eh
Sum of electronic and thermal Enthalpies -1576.312244 Eh
Sum of electronic and thermal Free Energies -1576.385459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5022 3.2454 2.9724 7.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0126 -124.6359 -128.8517 -7.0763 -0.5937 -2.8029

Report data Creative Commons License
This HTML file Creative Commons License