GENERAL INFO

Title: 000070292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 3
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: -583.836195256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8538 -3.3440 1.2189 6.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0185 -61.8977 -61.9205 0.6768 3.8473 1.0888

JOB |

Energies

Energy Value Units
SCF Done: -583.836207833 Eh
Zero-point correction 0.129837 Eh
Thermal correction to Energy 0.140456 Eh
Thermal correction to Enthalpy 0.141400 Eh
Thermal correction to Gibbs Free Energy 0.092675 Eh
Sum of electronic and zero-point Energies -583.706371 Eh
Sum of electronic and thermal Energies -583.695752 Eh
Sum of electronic and thermal Enthalpies -583.694808 Eh
Sum of electronic and thermal Free Energies -583.743532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9744 2.9458 -1.6741 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6861 -62.1149 -62.0185 -0.6258 -3.2850 1.3650

Report data Creative Commons License
This HTML file Creative Commons License