GENERAL INFO

Title: 000152535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 2
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: -695.368712559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7844 5.3192 -0.4224 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8660 -78.8758 -81.1465 -2.5522 -0.0329 2.4394

JOB |

Energies

Energy Value Units
SCF Done: -695.368690687 Eh
Zero-point correction 0.169576 Eh
Thermal correction to Energy 0.182527 Eh
Thermal correction to Enthalpy 0.183471 Eh
Thermal correction to Gibbs Free Energy 0.129902 Eh
Sum of electronic and zero-point Energies -695.199115 Eh
Sum of electronic and thermal Energies -695.186163 Eh
Sum of electronic and thermal Enthalpies -695.185219 Eh
Sum of electronic and thermal Free Energies -695.238789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3859 -5.3234 1.1813 5.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8480 -78.8780 -81.7353 -2.6120 0.7321 1.8148

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