GENERAL INFO

Title: 000081786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52721
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: -530.795299904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9586 3.1397 -1.1607 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7796 -54.0106 -68.9921 3.7785 -3.3774 -1.3576

JOB |

Energies

Energy Value Units
SCF Done: -530.795316515 Eh
Zero-point correction 0.144274 Eh
Thermal correction to Energy 0.154348 Eh
Thermal correction to Enthalpy 0.155292 Eh
Thermal correction to Gibbs Free Energy 0.108323 Eh
Sum of electronic and zero-point Energies -530.651042 Eh
Sum of electronic and thermal Energies -530.640969 Eh
Sum of electronic and thermal Enthalpies -530.640024 Eh
Sum of electronic and thermal Free Energies -530.686994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8834 -3.2521 0.9578 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0348 -54.6312 -68.6925 -3.9206 2.9299 -0.9597

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