GENERAL INFO

Title: 000012796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10538
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: -530.859797341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 -3.1424 0.0002 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3920 -59.1013 -69.4057 18.4226 -0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -530.859794114 Eh
Zero-point correction 0.145215 Eh
Thermal correction to Energy 0.155432 Eh
Thermal correction to Enthalpy 0.156376 Eh
Thermal correction to Gibbs Free Energy 0.109346 Eh
Sum of electronic and zero-point Energies -530.714579 Eh
Sum of electronic and thermal Energies -530.704362 Eh
Sum of electronic and thermal Enthalpies -530.703418 Eh
Sum of electronic and thermal Free Energies -530.750448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 -3.1467 -0.0002 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5489 -60.1766 -69.4058 -17.9116 -0.0013 0.0002

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