GENERAL INFO

Title: 000046387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -568.871354145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0506 0.8131 0.0002 2.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5271 -64.8118 -73.3125 4.2872 0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -568.871341393 Eh
Zero-point correction 0.150731 Eh
Thermal correction to Energy 0.161013 Eh
Thermal correction to Enthalpy 0.161957 Eh
Thermal correction to Gibbs Free Energy 0.115326 Eh
Sum of electronic and zero-point Energies -568.720610 Eh
Sum of electronic and thermal Energies -568.710329 Eh
Sum of electronic and thermal Enthalpies -568.709384 Eh
Sum of electronic and thermal Free Energies -568.756016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -0.8769 0.0002 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2532 -65.1368 -73.3123 3.7559 -0.0010 0.0000

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