GENERAL INFO

Title: 000202481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 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: -716.441946781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0587 2.1709 -0.3126 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2455 -90.2333 -80.8657 -16.4299 -3.7369 -6.0976

JOB |

Energies

Energy Value Units
SCF Done: -716.441933154 Eh
Zero-point correction 0.180143 Eh
Thermal correction to Energy 0.193847 Eh
Thermal correction to Enthalpy 0.194791 Eh
Thermal correction to Gibbs Free Energy 0.137715 Eh
Sum of electronic and zero-point Energies -716.261791 Eh
Sum of electronic and thermal Energies -716.248086 Eh
Sum of electronic and thermal Enthalpies -716.247142 Eh
Sum of electronic and thermal Free Energies -716.304219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3179 0.6969 1.2794 5.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1244 -85.3371 -78.7519 17.4830 5.1655 0.8404

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