GENERAL INFO

Title: 000069038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42821
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: -530.766307474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8443 -1.5326 0.0008 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7378 -51.1668 -66.7415 1.1871 -0.0055 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -530.766308398 Eh
Zero-point correction 0.144425 Eh
Thermal correction to Energy 0.153105 Eh
Thermal correction to Enthalpy 0.154050 Eh
Thermal correction to Gibbs Free Energy 0.111086 Eh
Sum of electronic and zero-point Energies -530.621883 Eh
Sum of electronic and thermal Energies -530.613203 Eh
Sum of electronic and thermal Enthalpies -530.612259 Eh
Sum of electronic and thermal Free Energies -530.655222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8579 -1.4891 0.0007 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9387 -51.2217 -66.7415 -1.4296 -0.0085 0.0220

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