GENERAL INFO

Title: 000079181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 2
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: -508.709832071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 5.3760 0.3067 7.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1151 -56.7047 -57.4641 3.1680 0.1419 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -508.709816887 Eh
Zero-point correction 0.125275 Eh
Thermal correction to Energy 0.134984 Eh
Thermal correction to Enthalpy 0.135928 Eh
Thermal correction to Gibbs Free Energy 0.089498 Eh
Sum of electronic and zero-point Energies -508.584542 Eh
Sum of electronic and thermal Energies -508.574833 Eh
Sum of electronic and thermal Enthalpies -508.573888 Eh
Sum of electronic and thermal Free Energies -508.620319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1118 5.6788 0.0084 7.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5349 -57.4616 -57.4668 -3.4645 -0.0193 0.0339

Report data Creative Commons License
This HTML file Creative Commons License