GENERAL INFO

Title: 000168989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 6
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: -1175.11652455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5644 5.2361 -2.1633 6.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0433 -134.8476 -133.3902 6.8126 -10.9281 -7.2031

JOB |

Energies

Energy Value Units
SCF Done: -1175.11651906 Eh
Zero-point correction 0.317653 Eh
Thermal correction to Energy 0.339914 Eh
Thermal correction to Enthalpy 0.340858 Eh
Thermal correction to Gibbs Free Energy 0.265927 Eh
Sum of electronic and zero-point Energies -1174.798866 Eh
Sum of electronic and thermal Energies -1174.776605 Eh
Sum of electronic and thermal Enthalpies -1174.775661 Eh
Sum of electronic and thermal Free Energies -1174.850592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3506 5.7581 -0.6450 6.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4676 -132.7725 -136.2056 11.8009 -8.1564 -7.1079

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