GENERAL INFO

Title: 000198316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1499.27358208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 1.8965 -0.5010 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0574 -99.0989 -122.4352 -10.2561 -0.5559 2.7666

JOB |

Energies

Energy Value Units
SCF Done: -1499.27363908 Eh
Zero-point correction 0.217440 Eh
Thermal correction to Energy 0.237123 Eh
Thermal correction to Enthalpy 0.238067 Eh
Thermal correction to Gibbs Free Energy 0.166951 Eh
Sum of electronic and zero-point Energies -1499.056200 Eh
Sum of electronic and thermal Energies -1499.036516 Eh
Sum of electronic and thermal Enthalpies -1499.035572 Eh
Sum of electronic and thermal Free Energies -1499.106688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5632 2.0653 -0.1684 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0524 -100.6569 -121.6120 -9.1552 -1.5116 4.6233

Report data Creative Commons License
This HTML file Creative Commons License