GENERAL INFO

Title: 000256193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.706916023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3396 -2.9580 -0.0002 3.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9189 -103.0922 -94.0349 -3.2212 -0.0005 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -740.706916891 Eh
Zero-point correction 0.225584 Eh
Thermal correction to Energy 0.241189 Eh
Thermal correction to Enthalpy 0.242133 Eh
Thermal correction to Gibbs Free Energy 0.182164 Eh
Sum of electronic and zero-point Energies -740.481333 Eh
Sum of electronic and thermal Energies -740.465728 Eh
Sum of electronic and thermal Enthalpies -740.464784 Eh
Sum of electronic and thermal Free Energies -740.524753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3466 2.9548 0.0002 3.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7301 -103.2855 -94.0349 3.1407 -0.0002 -0.0012

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