GENERAL INFO

Title: 000263790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167416
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: -740.607755218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3579 3.5776 -1.4191 9.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9622 -84.5488 -97.2668 -1.6955 2.9009 -2.8437

JOB |

Energies

Energy Value Units
SCF Done: -740.607756800 Eh
Zero-point correction 0.225084 Eh
Thermal correction to Energy 0.240715 Eh
Thermal correction to Enthalpy 0.241659 Eh
Thermal correction to Gibbs Free Energy 0.181029 Eh
Sum of electronic and zero-point Energies -740.382673 Eh
Sum of electronic and thermal Energies -740.367042 Eh
Sum of electronic and thermal Enthalpies -740.366098 Eh
Sum of electronic and thermal Free Energies -740.426728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5139 -3.4920 -0.0010 9.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3083 -83.7785 -97.6525 -1.2967 0.0557 0.0280

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