GENERAL INFO

Title: 000264290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N6O
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: -710.026121941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6705 -2.1464 -0.0129 9.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1203 -106.7927 -82.4901 -11.3405 -0.0591 -0.1485

JOB |

Energies

Energy Value Units
SCF Done: -710.026122374 Eh
Zero-point correction 0.119489 Eh
Thermal correction to Energy 0.132021 Eh
Thermal correction to Enthalpy 0.132965 Eh
Thermal correction to Gibbs Free Energy 0.078980 Eh
Sum of electronic and zero-point Energies -709.906634 Eh
Sum of electronic and thermal Energies -709.894101 Eh
Sum of electronic and thermal Enthalpies -709.893157 Eh
Sum of electronic and thermal Free Energies -709.947142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6594 2.1959 -0.0001 9.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5148 -106.6248 -82.4892 11.2033 -0.0011 -0.0001

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