GENERAL INFO

Title: 000139849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74137
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: -530.754920631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6527 -0.8704 -1.0055 6.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2246 -63.7360 -66.5835 -7.6568 5.1782 0.8168

JOB |

Energies

Energy Value Units
SCF Done: -530.754905806 Eh
Zero-point correction 0.141489 Eh
Thermal correction to Energy 0.152189 Eh
Thermal correction to Enthalpy 0.153133 Eh
Thermal correction to Gibbs Free Energy 0.103437 Eh
Sum of electronic and zero-point Energies -530.613417 Eh
Sum of electronic and thermal Energies -530.602717 Eh
Sum of electronic and thermal Enthalpies -530.601772 Eh
Sum of electronic and thermal Free Energies -530.651468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4195 1.1819 1.8491 6.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5612 -63.3027 -64.7544 4.8079 -7.7768 -1.1886

Report data Creative Commons License
This HTML file Creative Commons License