GENERAL INFO

Title: 000231156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4N6O2
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: -861.203044356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8780 1.5004 -0.6789 7.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7990 -111.3328 -106.2999 -0.3527 4.5655 -6.7602

JOB |

Energies

Energy Value Units
SCF Done: -861.203056705 Eh
Zero-point correction 0.128109 Eh
Thermal correction to Energy 0.145034 Eh
Thermal correction to Enthalpy 0.145979 Eh
Thermal correction to Gibbs Free Energy 0.079812 Eh
Sum of electronic and zero-point Energies -861.074948 Eh
Sum of electronic and thermal Energies -861.058022 Eh
Sum of electronic and thermal Enthalpies -861.057078 Eh
Sum of electronic and thermal Free Energies -861.123245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0725 -0.0017 -0.0362 7.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9293 -116.2523 -99.5914 0.0126 -5.3813 -0.0168

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