GENERAL INFO

Title: 000242112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O4
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: -985.474912653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1928 -0.7095 -5.5642 9.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1352 -118.6310 -112.2555 2.6159 -2.6176 2.6552

JOB |

Energies

Energy Value Units
SCF Done: -985.474789225 Eh
Zero-point correction 0.283093 Eh
Thermal correction to Energy 0.300700 Eh
Thermal correction to Enthalpy 0.301644 Eh
Thermal correction to Gibbs Free Energy 0.235139 Eh
Sum of electronic and zero-point Energies -985.191697 Eh
Sum of electronic and thermal Energies -985.174090 Eh
Sum of electronic and thermal Enthalpies -985.173146 Eh
Sum of electronic and thermal Free Energies -985.239650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2511 -4.4773 -3.2509 9.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6867 -115.2174 -115.5154 4.4883 -2.9802 4.3612

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