GENERAL INFO

Title: 000264293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O3
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: -808.543209547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 0.9078 -2.4261 2.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7786 -101.5755 -95.2817 19.3304 5.5656 -2.9920

JOB |

Energies

Energy Value Units
SCF Done: -808.543196923 Eh
Zero-point correction 0.177694 Eh
Thermal correction to Energy 0.193245 Eh
Thermal correction to Enthalpy 0.194189 Eh
Thermal correction to Gibbs Free Energy 0.133661 Eh
Sum of electronic and zero-point Energies -808.365503 Eh
Sum of electronic and thermal Energies -808.349952 Eh
Sum of electronic and thermal Enthalpies -808.349008 Eh
Sum of electronic and thermal Free Energies -808.409536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 -1.5734 -1.9952 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6661 -99.3611 -95.7930 16.8965 -11.2618 4.0602

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