GENERAL INFO

Title: 000140523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 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: -433.667934542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9140 1.2328 -0.0008 8.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4797 -45.3326 -54.9308 -2.8980 0.0057 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -433.667939689 Eh
Zero-point correction 0.123271 Eh
Thermal correction to Energy 0.131468 Eh
Thermal correction to Enthalpy 0.132412 Eh
Thermal correction to Gibbs Free Energy 0.090792 Eh
Sum of electronic and zero-point Energies -433.544669 Eh
Sum of electronic and thermal Energies -433.536472 Eh
Sum of electronic and thermal Enthalpies -433.535528 Eh
Sum of electronic and thermal Free Energies -433.577148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9436 -0.9945 -0.0014 8.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8402 -45.6635 -54.9310 2.2888 -0.0082 0.0038

Report data Creative Commons License
This HTML file Creative Commons License