GENERAL INFO

Title: 000132436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -835.531413261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4212 3.9421 1.3835 7.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1131 -101.2461 -102.6016 25.9017 -1.1231 -1.4491

JOB |

Energies

Energy Value Units
SCF Done: -835.531419928 Eh
Zero-point correction 0.289332 Eh
Thermal correction to Energy 0.307867 Eh
Thermal correction to Enthalpy 0.308811 Eh
Thermal correction to Gibbs Free Energy 0.239382 Eh
Sum of electronic and zero-point Energies -835.242088 Eh
Sum of electronic and thermal Energies -835.223553 Eh
Sum of electronic and thermal Enthalpies -835.222609 Eh
Sum of electronic and thermal Free Energies -835.292038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5624 3.8443 0.9182 7.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7254 -103.0527 -101.9318 25.6291 -3.2182 -0.4666

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