GENERAL INFO

Title: 000043108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -509.064998194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7025 3.0541 -0.0040 9.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6908 -40.5165 -55.2729 6.4451 0.0113 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -509.065001614 Eh
Zero-point correction 0.138884 Eh
Thermal correction to Energy 0.148715 Eh
Thermal correction to Enthalpy 0.149659 Eh
Thermal correction to Gibbs Free Energy 0.102968 Eh
Sum of electronic and zero-point Energies -508.926118 Eh
Sum of electronic and thermal Energies -508.916287 Eh
Sum of electronic and thermal Enthalpies -508.915343 Eh
Sum of electronic and thermal Free Energies -508.962034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4688 3.2559 0.0029 9.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7875 -40.9904 -55.2728 -6.5804 0.0060 -0.0049

Report data Creative Commons License
This HTML file Creative Commons License