GENERAL INFO

Title: 000274557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O2
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: -850.030750756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7822 1.1096 0.3151 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9558 -114.0572 -104.5099 -24.5533 -3.2643 -2.2365

JOB |

Energies

Energy Value Units
SCF Done: -850.030724423 Eh
Zero-point correction 0.235137 Eh
Thermal correction to Energy 0.252893 Eh
Thermal correction to Enthalpy 0.253837 Eh
Thermal correction to Gibbs Free Energy 0.185801 Eh
Sum of electronic and zero-point Energies -849.795588 Eh
Sum of electronic and thermal Energies -849.777832 Eh
Sum of electronic and thermal Enthalpies -849.776887 Eh
Sum of electronic and thermal Free Energies -849.844924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 -1.0501 -0.4603 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2304 -112.8562 -105.7425 23.3769 7.2683 -4.0095

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