GENERAL INFO

Title: 000081943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.169612839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3356 1.2959 0.5639 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0046 -43.5141 -67.7756 -7.3199 0.1264 -3.4033

JOB |

Energies

Energy Value Units
SCF Done: -569.169582299 Eh
Zero-point correction 0.160150 Eh
Thermal correction to Energy 0.171880 Eh
Thermal correction to Enthalpy 0.172824 Eh
Thermal correction to Gibbs Free Energy 0.122587 Eh
Sum of electronic and zero-point Energies -569.009432 Eh
Sum of electronic and thermal Energies -568.997703 Eh
Sum of electronic and thermal Enthalpies -568.996759 Eh
Sum of electronic and thermal Free Energies -569.046995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -0.9639 0.0011 1.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0119 -43.1051 -68.3733 -7.2360 -0.0038 0.0027

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