GENERAL INFO

Title: 000146832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78417
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: -808.708495849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2874 -0.4624 0.3116 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0333 -94.5736 -92.4763 14.2705 -4.5454 1.2983

JOB |

Energies

Energy Value Units
SCF Done: -808.708489963 Eh
Zero-point correction 0.182284 Eh
Thermal correction to Energy 0.196407 Eh
Thermal correction to Enthalpy 0.197351 Eh
Thermal correction to Gibbs Free Energy 0.139437 Eh
Sum of electronic and zero-point Energies -808.526206 Eh
Sum of electronic and thermal Energies -808.512083 Eh
Sum of electronic and thermal Enthalpies -808.511139 Eh
Sum of electronic and thermal Free Energies -808.569053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2744 0.5437 0.2736 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1374 -94.2925 -92.1029 15.0642 2.8246 -0.7487

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