GENERAL INFO

Title: 000073825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -453.536909817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3619 2.0700 -0.0006 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2770 -56.7948 -53.0940 -4.2961 -0.0004 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -453.536909894 Eh
Zero-point correction 0.110413 Eh
Thermal correction to Energy 0.117953 Eh
Thermal correction to Enthalpy 0.118897 Eh
Thermal correction to Gibbs Free Energy 0.077870 Eh
Sum of electronic and zero-point Energies -453.426497 Eh
Sum of electronic and thermal Energies -453.418957 Eh
Sum of electronic and thermal Enthalpies -453.418013 Eh
Sum of electronic and thermal Free Energies -453.459040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4486 1.8766 -0.0006 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8336 -57.3070 -53.0939 -3.1494 0.0011 0.0055

Report data Creative Commons License
This HTML file Creative Commons License