GENERAL INFO

Title: 000058044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35585
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: -791.605629809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2040 -4.6503 0.0010 7.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8900 -89.9082 -85.4244 7.6239 0.0036 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -791.605628472 Eh
Zero-point correction 0.183472 Eh
Thermal correction to Energy 0.197221 Eh
Thermal correction to Enthalpy 0.198165 Eh
Thermal correction to Gibbs Free Energy 0.141182 Eh
Sum of electronic and zero-point Energies -791.422156 Eh
Sum of electronic and thermal Energies -791.408407 Eh
Sum of electronic and thermal Enthalpies -791.407463 Eh
Sum of electronic and thermal Free Energies -791.464447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2307 4.6146 0.0013 7.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0646 -90.4816 -85.4244 6.8739 -0.0011 -0.0057

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