GENERAL INFO

Title: 000160375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -906.982555911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 1.8057 -1.1375 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2306 -111.1666 -115.3281 25.1389 0.9982 -7.3755

JOB |

Energies

Energy Value Units
SCF Done: -906.982581520 Eh
Zero-point correction 0.223862 Eh
Thermal correction to Energy 0.241083 Eh
Thermal correction to Enthalpy 0.242027 Eh
Thermal correction to Gibbs Free Energy 0.178138 Eh
Sum of electronic and zero-point Energies -906.758720 Eh
Sum of electronic and thermal Energies -906.741499 Eh
Sum of electronic and thermal Enthalpies -906.740555 Eh
Sum of electronic and thermal Free Energies -906.804443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 1.8800 -0.8984 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8016 -108.4014 -116.9971 26.0216 3.1164 -7.1152

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