GENERAL INFO

Title: 000069263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42452
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: -530.861068259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6858 -0.5067 0.0009 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5420 -57.0096 -69.4848 -6.9578 -0.0092 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -530.861065231 Eh
Zero-point correction 0.144412 Eh
Thermal correction to Energy 0.154593 Eh
Thermal correction to Enthalpy 0.155537 Eh
Thermal correction to Gibbs Free Energy 0.109161 Eh
Sum of electronic and zero-point Energies -530.716653 Eh
Sum of electronic and thermal Energies -530.706473 Eh
Sum of electronic and thermal Enthalpies -530.705528 Eh
Sum of electronic and thermal Free Energies -530.751904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6731 -0.6341 -0.0009 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4865 -57.3029 -69.4850 6.6096 -0.0079 0.0031

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