GENERAL INFO

Title: 000157599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 2 O 7 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: -2032.67266819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5719 7.5737 -0.8766 7.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3822 -171.9644 -183.1192 -3.9713 -3.7540 2.6958

JOB |

Energies

Energy Value Units
SCF Done: -2032.67256660 Eh
Zero-point correction 0.343541 Eh
Thermal correction to Energy 0.371753 Eh
Thermal correction to Enthalpy 0.372697 Eh
Thermal correction to Gibbs Free Energy 0.277464 Eh
Sum of electronic and zero-point Energies -2032.329025 Eh
Sum of electronic and thermal Energies -2032.300814 Eh
Sum of electronic and thermal Enthalpies -2032.299869 Eh
Sum of electronic and thermal Free Energies -2032.395102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 7.2607 -0.9475 7.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8923 -180.1357 -182.9298 -20.9236 -3.4229 1.3243

Report data Creative Commons License
This HTML file Creative Commons License