GENERAL INFO

Title: 000146813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -985.550197910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -2.7223 0.0067 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2487 -130.5988 -118.9952 0.0126 -1.1343 0.0451

JOB |

Energies

Energy Value Units
SCF Done: -985.550179334 Eh
Zero-point correction 0.282537 Eh
Thermal correction to Energy 0.300713 Eh
Thermal correction to Enthalpy 0.301657 Eh
Thermal correction to Gibbs Free Energy 0.234638 Eh
Sum of electronic and zero-point Energies -985.267642 Eh
Sum of electronic and thermal Energies -985.249467 Eh
Sum of electronic and thermal Enthalpies -985.248523 Eh
Sum of electronic and thermal Free Energies -985.315541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.7220 0.0008 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2201 -129.8398 -119.0250 0.0030 -1.5289 0.0067

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