GENERAL INFO

Title: 000286684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185388
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: -1001.54426913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2369 4.3215 0.9899 9.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3987 -126.6797 -116.1882 -0.4127 -13.4112 -2.2211

JOB |

Energies

Energy Value Units
SCF Done: -1001.54429308 Eh
Zero-point correction 0.270400 Eh
Thermal correction to Energy 0.289497 Eh
Thermal correction to Enthalpy 0.290441 Eh
Thermal correction to Gibbs Free Energy 0.222801 Eh
Sum of electronic and zero-point Energies -1001.273893 Eh
Sum of electronic and thermal Energies -1001.254796 Eh
Sum of electronic and thermal Enthalpies -1001.253852 Eh
Sum of electronic and thermal Free Energies -1001.321492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1296 -4.1024 -2.1393 9.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3091 -126.3905 -119.2824 -0.9332 11.4297 -3.3234

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