GENERAL INFO

Title: 000170425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 3
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: -714.139719218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0603 -2.3953 0.0169 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2067 -98.7986 -79.1661 -18.3340 0.1320 -0.4720

JOB |

Energies

Energy Value Units
SCF Done: -714.139733170 Eh
Zero-point correction 0.135416 Eh
Thermal correction to Energy 0.147269 Eh
Thermal correction to Enthalpy 0.148214 Eh
Thermal correction to Gibbs Free Energy 0.096931 Eh
Sum of electronic and zero-point Energies -714.004317 Eh
Sum of electronic and thermal Energies -713.992464 Eh
Sum of electronic and thermal Enthalpies -713.991520 Eh
Sum of electronic and thermal Free Energies -714.042803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1787 2.3392 0.0262 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5681 -100.5761 -79.1656 -16.2178 -0.0555 0.0333

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