GENERAL INFO

Title: 000079889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50979
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: -530.812325120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 -3.4859 0.3942 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4197 -66.0626 -66.4693 1.2630 -0.3987 2.2831

JOB |

Energies

Energy Value Units
SCF Done: -530.812339216 Eh
Zero-point correction 0.144750 Eh
Thermal correction to Energy 0.155198 Eh
Thermal correction to Enthalpy 0.156142 Eh
Thermal correction to Gibbs Free Energy 0.108453 Eh
Sum of electronic and zero-point Energies -530.667589 Eh
Sum of electronic and thermal Energies -530.657142 Eh
Sum of electronic and thermal Enthalpies -530.656197 Eh
Sum of electronic and thermal Free Energies -530.703887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 3.5828 0.5993 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1644 -66.2481 -66.6699 2.3568 1.0334 -2.4439

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