GENERAL INFO

Title: 000124481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.861236126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7497 2.6290 -3.3618 5.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1370 -72.1996 -57.7528 4.0968 2.1448 -0.6187

JOB |

Energies

Energy Value Units
SCF Done: -493.861220550 Eh
Zero-point correction 0.155570 Eh
Thermal correction to Energy 0.167207 Eh
Thermal correction to Enthalpy 0.168152 Eh
Thermal correction to Gibbs Free Energy 0.116592 Eh
Sum of electronic and zero-point Energies -493.705650 Eh
Sum of electronic and thermal Energies -493.694013 Eh
Sum of electronic and thermal Enthalpies -493.693069 Eh
Sum of electronic and thermal Free Energies -493.744629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 -2.1894 3.7512 5.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9503 -72.2264 -58.7478 -3.3143 -1.2222 1.7218

Report data Creative Commons License
This HTML file Creative Commons License