GENERAL INFO

Title: 000271289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.645882915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 -1.2524 -0.6809 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4572 -89.3550 -84.5034 0.4835 0.7072 -3.5403

JOB |

Energies

Energy Value Units
SCF Done: -754.645864355 Eh
Zero-point correction 0.188579 Eh
Thermal correction to Energy 0.202783 Eh
Thermal correction to Enthalpy 0.203727 Eh
Thermal correction to Gibbs Free Energy 0.147438 Eh
Sum of electronic and zero-point Energies -754.457285 Eh
Sum of electronic and thermal Energies -754.443082 Eh
Sum of electronic and thermal Enthalpies -754.442138 Eh
Sum of electronic and thermal Free Energies -754.498427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3103 -1.8822 -0.3993 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8809 -90.3434 -83.4445 -0.8726 1.2890 -2.2888

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