GENERAL INFO

Title: 000145461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 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: -699.004725322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3561 -1.3958 0.0008 5.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9064 -86.4321 -86.6030 -8.9381 -0.0020 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -699.004721447 Eh
Zero-point correction 0.153317 Eh
Thermal correction to Energy 0.166200 Eh
Thermal correction to Enthalpy 0.167144 Eh
Thermal correction to Gibbs Free Energy 0.112736 Eh
Sum of electronic and zero-point Energies -698.851405 Eh
Sum of electronic and thermal Energies -698.838521 Eh
Sum of electronic and thermal Enthalpies -698.837577 Eh
Sum of electronic and thermal Free Energies -698.891986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3806 -1.2987 -0.0001 5.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8070 -86.8434 -86.6030 -8.6033 -0.0007 -0.0018

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