GENERAL INFO

Title: 000077645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -532.017477629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8427 -4.0898 -0.0006 4.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9965 -71.8185 -65.4943 -3.3459 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -532.017478552 Eh
Zero-point correction 0.165911 Eh
Thermal correction to Energy 0.177323 Eh
Thermal correction to Enthalpy 0.178267 Eh
Thermal correction to Gibbs Free Energy 0.127582 Eh
Sum of electronic and zero-point Energies -531.851568 Eh
Sum of electronic and thermal Energies -531.840156 Eh
Sum of electronic and thermal Enthalpies -531.839212 Eh
Sum of electronic and thermal Free Energies -531.889896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8263 -4.1013 0.0006 4.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5327 -72.3171 -65.4943 3.0592 0.0015 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License