GENERAL INFO

Title: 000132469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 O 3
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: -720.087581104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8718 -2.6331 -3.0484 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7818 -78.3713 -85.7099 -13.9332 2.2405 -1.1624

JOB |

Energies

Energy Value Units
SCF Done: -720.087618540 Eh
Zero-point correction 0.247901 Eh
Thermal correction to Energy 0.263833 Eh
Thermal correction to Enthalpy 0.264777 Eh
Thermal correction to Gibbs Free Energy 0.202537 Eh
Sum of electronic and zero-point Energies -719.839718 Eh
Sum of electronic and thermal Energies -719.823785 Eh
Sum of electronic and thermal Enthalpies -719.822841 Eh
Sum of electronic and thermal Free Energies -719.885081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1055 -2.3645 3.1151 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6454 -83.3297 -85.8244 12.0615 1.8879 -0.3248

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