GENERAL INFO

Title: 000081648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -679.317409400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3794 -0.0048 -0.3183 10.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7925 -81.2585 -77.5807 -2.2183 3.8303 -2.4789

JOB |

Energies

Energy Value Units
SCF Done: -679.317407096 Eh
Zero-point correction 0.180159 Eh
Thermal correction to Energy 0.193680 Eh
Thermal correction to Enthalpy 0.194624 Eh
Thermal correction to Gibbs Free Energy 0.138429 Eh
Sum of electronic and zero-point Energies -679.137248 Eh
Sum of electronic and thermal Energies -679.123727 Eh
Sum of electronic and thermal Enthalpies -679.122783 Eh
Sum of electronic and thermal Free Energies -679.178979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3827 0.1489 0.0015 10.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7079 -76.6984 -82.4991 -4.2999 0.0448 -0.0113

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