GENERAL INFO

Title: 000122722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91791
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: -530.742829335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0872 2.2652 1.0587 4.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2304 -59.2789 -63.4828 1.7694 2.4776 0.5776

JOB |

Energies

Energy Value Units
SCF Done: -530.742825839 Eh
Zero-point correction 0.144115 Eh
Thermal correction to Energy 0.154236 Eh
Thermal correction to Enthalpy 0.155180 Eh
Thermal correction to Gibbs Free Energy 0.107719 Eh
Sum of electronic and zero-point Energies -530.598711 Eh
Sum of electronic and thermal Energies -530.588590 Eh
Sum of electronic and thermal Enthalpies -530.587645 Eh
Sum of electronic and thermal Free Energies -530.635107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9782 2.6712 -0.0026 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5445 -59.2575 -63.2358 3.2114 -0.0273 -0.0249

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