GENERAL INFO

Title: 000281161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176063
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: -1001.57362244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9703 -4.4885 2.1308 5.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9403 -129.6574 -116.3898 -1.0169 -10.0751 -3.4155

JOB |

Energies

Energy Value Units
SCF Done: -1001.57361375 Eh
Zero-point correction 0.272688 Eh
Thermal correction to Energy 0.290283 Eh
Thermal correction to Enthalpy 0.291227 Eh
Thermal correction to Gibbs Free Energy 0.227768 Eh
Sum of electronic and zero-point Energies -1001.300926 Eh
Sum of electronic and thermal Energies -1001.283331 Eh
Sum of electronic and thermal Enthalpies -1001.282387 Eh
Sum of electronic and thermal Free Energies -1001.345846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 -4.4850 2.0364 5.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6874 -128.8480 -116.8072 -2.3751 -9.1822 -3.8443

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