GENERAL INFO

Title: 000149326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 O 4
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: -791.620569354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2838 -0.6782 -0.0017 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6350 -81.6973 -85.5545 9.6030 0.0061 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -791.620569564 Eh
Zero-point correction 0.183671 Eh
Thermal correction to Energy 0.198287 Eh
Thermal correction to Enthalpy 0.199231 Eh
Thermal correction to Gibbs Free Energy 0.140491 Eh
Sum of electronic and zero-point Energies -791.436899 Eh
Sum of electronic and thermal Energies -791.422283 Eh
Sum of electronic and thermal Enthalpies -791.421339 Eh
Sum of electronic and thermal Free Energies -791.480079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2806 0.6982 0.0012 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0240 -81.6026 -85.5545 -9.5066 -0.0053 0.0013

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