GENERAL INFO

Title: 000001209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 5
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: -734.239787358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3160 -0.0627 -0.7565 1.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2338 -74.8238 -75.6540 -14.8453 -5.4040 -6.4526

JOB |

Energies

Energy Value Units
SCF Done: -734.239762171 Eh
Zero-point correction 0.139135 Eh
Thermal correction to Energy 0.151887 Eh
Thermal correction to Enthalpy 0.152831 Eh
Thermal correction to Gibbs Free Energy 0.098761 Eh
Sum of electronic and zero-point Energies -734.100627 Eh
Sum of electronic and thermal Energies -734.087876 Eh
Sum of electronic and thermal Enthalpies -734.086931 Eh
Sum of electronic and thermal Free Energies -734.141001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3093 0.0396 0.7694 1.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2221 -78.7723 -74.9560 15.3918 -3.7576 6.7575

Report data Creative Commons License
This HTML file Creative Commons License