GENERAL INFO

Title: 000101438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 1
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: -454.471803762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8270 0.2081 -0.0001 0.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5058 -41.9377 -61.9283 -9.6841 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -454.471818976 Eh
Zero-point correction 0.119379 Eh
Thermal correction to Energy 0.126821 Eh
Thermal correction to Enthalpy 0.127765 Eh
Thermal correction to Gibbs Free Energy 0.087570 Eh
Sum of electronic and zero-point Energies -454.352440 Eh
Sum of electronic and thermal Energies -454.344998 Eh
Sum of electronic and thermal Enthalpies -454.344054 Eh
Sum of electronic and thermal Free Energies -454.384249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 0.2407 0.0001 0.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7750 -42.7354 -61.9287 10.5514 0.0008 -0.0002

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