GENERAL INFO

Title: 000069698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49727
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: -530.861617779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2770 1.4824 0.0012 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9159 -55.1006 -66.1907 19.8367 0.0030 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -530.861620286 Eh
Zero-point correction 0.145031 Eh
Thermal correction to Energy 0.155393 Eh
Thermal correction to Enthalpy 0.156337 Eh
Thermal correction to Gibbs Free Energy 0.107965 Eh
Sum of electronic and zero-point Energies -530.716589 Eh
Sum of electronic and thermal Energies -530.706228 Eh
Sum of electronic and thermal Enthalpies -530.705283 Eh
Sum of electronic and thermal Free Energies -530.753655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3607 -1.3449 0.0012 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4929 -57.4385 -66.1913 20.8767 -0.0029 0.0002

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