GENERAL INFO

Title: 000252929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.441877751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8617 2.5901 0.3748 7.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8573 -84.7073 -94.7085 -0.2048 -0.8730 -0.4740

JOB |

Energies

Energy Value Units
SCF Done: -739.441877077 Eh
Zero-point correction 0.204738 Eh
Thermal correction to Energy 0.218171 Eh
Thermal correction to Enthalpy 0.219115 Eh
Thermal correction to Gibbs Free Energy 0.163646 Eh
Sum of electronic and zero-point Energies -739.237139 Eh
Sum of electronic and thermal Energies -739.223706 Eh
Sum of electronic and thermal Enthalpies -739.222762 Eh
Sum of electronic and thermal Free Energies -739.278231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9130 2.4573 0.3249 7.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6696 -84.7507 -94.7061 -0.7803 -0.8935 -0.6090

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