GENERAL INFO

Title: 000191221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 6 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: -1851.17122668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7344 2.3259 -1.5536 3.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8387 -147.1429 -148.8041 15.7856 15.4751 -8.4009

JOB |

Energies

Energy Value Units
SCF Done: -1851.17130467 Eh
Zero-point correction 0.241871 Eh
Thermal correction to Energy 0.263534 Eh
Thermal correction to Enthalpy 0.264478 Eh
Thermal correction to Gibbs Free Energy 0.188811 Eh
Sum of electronic and zero-point Energies -1850.929434 Eh
Sum of electronic and thermal Energies -1850.907770 Eh
Sum of electronic and thermal Enthalpies -1850.906826 Eh
Sum of electronic and thermal Free Energies -1850.982493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6694 -0.9527 -2.6935 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4444 -151.1229 -139.5448 23.8778 -2.3922 1.9620

Report data Creative Commons License
This HTML file Creative Commons License