GENERAL INFO

Title: 000021612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 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: -808.528777551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0681 2.3173 0.9922 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4454 -98.0930 -90.2329 16.7705 1.4313 -1.4386

JOB |

Energies

Energy Value Units
SCF Done: -808.528812115 Eh
Zero-point correction 0.179280 Eh
Thermal correction to Energy 0.193461 Eh
Thermal correction to Enthalpy 0.194405 Eh
Thermal correction to Gibbs Free Energy 0.136235 Eh
Sum of electronic and zero-point Energies -808.349532 Eh
Sum of electronic and thermal Energies -808.335351 Eh
Sum of electronic and thermal Enthalpies -808.334407 Eh
Sum of electronic and thermal Free Energies -808.392577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0361 2.3927 -0.8719 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9837 -98.4199 -90.0749 -16.5941 0.2014 1.4183

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