GENERAL INFO

Title: 000090041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57614
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: -454.439366038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6118 -0.7520 0.0269 9.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4483 -47.4249 -61.5107 8.0215 -1.3073 1.3784

JOB |

Energies

Energy Value Units
SCF Done: -454.439366652 Eh
Zero-point correction 0.119274 Eh
Thermal correction to Energy 0.126785 Eh
Thermal correction to Enthalpy 0.127729 Eh
Thermal correction to Gibbs Free Energy 0.087323 Eh
Sum of electronic and zero-point Energies -454.320093 Eh
Sum of electronic and thermal Energies -454.312582 Eh
Sum of electronic and thermal Enthalpies -454.311638 Eh
Sum of electronic and thermal Free Energies -454.352044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6125 0.7369 0.0904 9.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2111 -47.4023 -61.4898 7.8227 1.0142 -1.5928

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