GENERAL INFO

Title: 000070964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.863049060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9162 4.8829 -0.0005 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5091 -55.5495 -69.3819 6.8424 0.0013 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -530.863098026 Eh
Zero-point correction 0.145539 Eh
Thermal correction to Energy 0.155645 Eh
Thermal correction to Enthalpy 0.156589 Eh
Thermal correction to Gibbs Free Energy 0.110050 Eh
Sum of electronic and zero-point Energies -530.717559 Eh
Sum of electronic and thermal Energies -530.707453 Eh
Sum of electronic and thermal Enthalpies -530.706509 Eh
Sum of electronic and thermal Free Energies -530.753048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6598 4.9241 0.0005 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6933 -56.7002 -69.3826 -6.0219 0.0011 0.0025

Report data Creative Commons License
This HTML file Creative Commons License