GENERAL INFO

Title: 000276387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.045636315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 -2.2086 -0.8719 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4986 -99.4262 -104.5116 3.0682 1.2988 -0.8581

JOB |

Energies

Energy Value Units
SCF Done: -818.045667911 Eh
Zero-point correction 0.264210 Eh
Thermal correction to Energy 0.279817 Eh
Thermal correction to Enthalpy 0.280762 Eh
Thermal correction to Gibbs Free Energy 0.221697 Eh
Sum of electronic and zero-point Energies -817.781458 Eh
Sum of electronic and thermal Energies -817.765850 Eh
Sum of electronic and thermal Enthalpies -817.764906 Eh
Sum of electronic and thermal Free Energies -817.823971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8138 2.1511 -0.7263 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2418 -99.0210 -104.4091 2.9474 -1.3003 0.9022

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