GENERAL INFO

Title: 000001696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.901300526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7437 -2.9967 3.9263 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9516 -55.6213 -74.5122 10.5532 -1.0166 -2.7074

JOB |

Energies

Energy Value Units
SCF Done: -737.901321081 Eh
Zero-point correction 0.204995 Eh
Thermal correction to Energy 0.217957 Eh
Thermal correction to Enthalpy 0.218901 Eh
Thermal correction to Gibbs Free Energy 0.166302 Eh
Sum of electronic and zero-point Energies -737.696326 Eh
Sum of electronic and thermal Energies -737.683364 Eh
Sum of electronic and thermal Enthalpies -737.682420 Eh
Sum of electronic and thermal Free Energies -737.735019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1021 -1.4994 -3.6280 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2737 -64.4708 -74.8393 -10.7791 -2.0174 2.1451

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