GENERAL INFO

Title: 000000672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2453
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: -1175.11652464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5639 5.2366 -2.1627 6.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0434 -134.8464 -133.3908 6.8151 -10.9250 -7.2032

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 0.265926 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 -1174.850593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3502 5.7583 -0.6452 6.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4669 -132.7726 -136.2054 11.8008 -8.1549 -7.1079

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