GENERAL INFO

Title: 000073661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -1017.62842492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6332 0.2058 -0.3235 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8653 -122.1838 -113.2266 -8.3209 8.5130 -1.5084

JOB |

Energies

Energy Value Units
SCF Done: -1017.62850487 Eh
Zero-point correction 0.259592 Eh
Thermal correction to Energy 0.278148 Eh
Thermal correction to Enthalpy 0.279093 Eh
Thermal correction to Gibbs Free Energy 0.212948 Eh
Sum of electronic and zero-point Energies -1017.368912 Eh
Sum of electronic and thermal Energies -1017.350356 Eh
Sum of electronic and thermal Enthalpies -1017.349412 Eh
Sum of electronic and thermal Free Energies -1017.415557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6482 0.1917 0.2445 1.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4239 -122.3082 -114.0492 8.2211 6.9830 1.6239

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