GENERAL INFO

Title: 000256026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.56617311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4366 -0.5408 3.0052 3.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3568 -107.7272 -122.5050 -5.0187 -5.0192 -1.5680

JOB |

Energies

Energy Value Units
SCF Done: -1001.56618110 Eh
Zero-point correction 0.270806 Eh
Thermal correction to Energy 0.289527 Eh
Thermal correction to Enthalpy 0.290471 Eh
Thermal correction to Gibbs Free Energy 0.222854 Eh
Sum of electronic and zero-point Energies -1001.295375 Eh
Sum of electronic and thermal Energies -1001.276654 Eh
Sum of electronic and thermal Enthalpies -1001.275710 Eh
Sum of electronic and thermal Free Energies -1001.343327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -0.6917 2.9846 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9704 -107.7129 -122.9152 -5.0600 -4.4940 -0.8273

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