GENERAL INFO

Title: 000103675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83545
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: -454.388490391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2517 3.3284 0.5534 9.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6577 -67.3386 -58.9025 9.3238 0.6673 0.3566

JOB |

Energies

Energy Value Units
SCF Done: -454.388495812 Eh
Zero-point correction 0.112810 Eh
Thermal correction to Energy 0.123555 Eh
Thermal correction to Enthalpy 0.124499 Eh
Thermal correction to Gibbs Free Energy 0.075261 Eh
Sum of electronic and zero-point Energies -454.275686 Eh
Sum of electronic and thermal Energies -454.264941 Eh
Sum of electronic and thermal Enthalpies -454.263997 Eh
Sum of electronic and thermal Free Energies -454.313234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3272 -3.1591 0.0166 9.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7758 -67.8397 -58.9560 8.0742 -0.0899 -0.0015

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