GENERAL INFO

Title: 000099680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.721325913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3444 0.6008 -0.1043 8.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5447 -65.9898 -70.3950 -0.2120 0.2343 0.5582

JOB |

Energies

Energy Value Units
SCF Done: -547.721319532 Eh
Zero-point correction 0.137010 Eh
Thermal correction to Energy 0.146987 Eh
Thermal correction to Enthalpy 0.147931 Eh
Thermal correction to Gibbs Free Energy 0.100766 Eh
Sum of electronic and zero-point Energies -547.584309 Eh
Sum of electronic and thermal Energies -547.574332 Eh
Sum of electronic and thermal Enthalpies -547.573388 Eh
Sum of electronic and thermal Free Energies -547.620553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3464 -0.5776 0.0644 8.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0152 -65.9007 -70.4745 0.2853 -0.3681 0.0042

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