GENERAL INFO

Title: 000185319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 1
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: -703.604553370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 -0.0124 -1.6531 2.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1158 -97.4982 -97.5709 -8.9720 -4.3399 -3.9513

JOB |

Energies

Energy Value Units
SCF Done: -703.604573291 Eh
Zero-point correction 0.229172 Eh
Thermal correction to Energy 0.243404 Eh
Thermal correction to Enthalpy 0.244348 Eh
Thermal correction to Gibbs Free Energy 0.187316 Eh
Sum of electronic and zero-point Energies -703.375401 Eh
Sum of electronic and thermal Energies -703.361169 Eh
Sum of electronic and thermal Enthalpies -703.360225 Eh
Sum of electronic and thermal Free Energies -703.417258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7714 0.1863 1.6390 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6238 -98.6211 -96.9307 9.1910 3.5555 -4.1528

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