GENERAL INFO

Title: 000294351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O
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: -547.817637590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7273 5.3677 -0.0905 7.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7275 -60.4721 -73.1688 1.4638 0.1519 -0.1203

JOB |

Energies

Energy Value Units
SCF Done: -547.817644216 Eh
Zero-point correction 0.140132 Eh
Thermal correction to Energy 0.150010 Eh
Thermal correction to Enthalpy 0.150954 Eh
Thermal correction to Gibbs Free Energy 0.104321 Eh
Sum of electronic and zero-point Energies -547.677513 Eh
Sum of electronic and thermal Energies -547.667635 Eh
Sum of electronic and thermal Enthalpies -547.666690 Eh
Sum of electronic and thermal Free Energies -547.713324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9626 5.1517 -0.0143 7.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2618 -61.3287 -73.1595 2.0569 -0.0992 -0.3179

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