GENERAL INFO

Title: 000077230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48188
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: -547.796080783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 -2.5116 0.0004 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5357 -67.3548 -73.5177 -9.6776 0.0029 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -547.796076896 Eh
Zero-point correction 0.140620 Eh
Thermal correction to Energy 0.150231 Eh
Thermal correction to Enthalpy 0.151175 Eh
Thermal correction to Gibbs Free Energy 0.105163 Eh
Sum of electronic and zero-point Energies -547.655457 Eh
Sum of electronic and thermal Energies -547.645846 Eh
Sum of electronic and thermal Enthalpies -547.644902 Eh
Sum of electronic and thermal Free Energies -547.690914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 -2.4837 -0.0004 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6371 -67.6573 -73.5178 9.0040 0.0025 -0.0005

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