GENERAL INFO

Title: 000069157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42606
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: -530.759663584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2822 -2.4444 -0.2546 5.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4757 -52.5330 -66.6384 2.2761 0.1244 0.4147

JOB |

Energies

Energy Value Units
SCF Done: -530.759685828 Eh
Zero-point correction 0.144753 Eh
Thermal correction to Energy 0.154300 Eh
Thermal correction to Enthalpy 0.155245 Eh
Thermal correction to Gibbs Free Energy 0.109880 Eh
Sum of electronic and zero-point Energies -530.614933 Eh
Sum of electronic and thermal Energies -530.605385 Eh
Sum of electronic and thermal Enthalpies -530.604441 Eh
Sum of electronic and thermal Free Energies -530.649806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5606 1.7376 -0.0003 5.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2802 -58.5123 -66.6536 -8.7445 0.0188 -0.0023

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