GENERAL INFO

Title: 000226793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O4
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: -947.597631369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.0387 -3.7776 3.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4840 -127.7994 -109.0803 -11.2685 0.0553 0.1420

JOB |

Energies

Energy Value Units
SCF Done: -947.597659639 Eh
Zero-point correction 0.274713 Eh
Thermal correction to Energy 0.294133 Eh
Thermal correction to Enthalpy 0.295077 Eh
Thermal correction to Gibbs Free Energy 0.226774 Eh
Sum of electronic and zero-point Energies -947.322947 Eh
Sum of electronic and thermal Energies -947.303527 Eh
Sum of electronic and thermal Enthalpies -947.302582 Eh
Sum of electronic and thermal Free Energies -947.370885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0347 -3.7770 3.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4065 -124.8791 -109.8539 -15.5564 -0.0630 -0.1078

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