GENERAL INFO

Title: 000038201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1875.66064796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4794 -6.2774 -1.1716 6.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8368 -137.7234 -158.5756 6.6472 3.2961 -0.9300

JOB |

Energies

Energy Value Units
SCF Done: -1875.66064294 Eh
Zero-point correction 0.232066 Eh
Thermal correction to Energy 0.255479 Eh
Thermal correction to Enthalpy 0.256423 Eh
Thermal correction to Gibbs Free Energy 0.173692 Eh
Sum of electronic and zero-point Energies -1875.428577 Eh
Sum of electronic and thermal Energies -1875.405164 Eh
Sum of electronic and thermal Enthalpies -1875.404220 Eh
Sum of electronic and thermal Free Energies -1875.486951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4058 6.2792 -1.1904 6.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0142 -140.2305 -158.2832 5.5444 -2.8668 0.3811

Report data Creative Commons License
This HTML file Creative Commons License