GENERAL INFO

Title: 000075070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49347
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: -703.645078083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1009 -2.9511 1.2607 3.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2224 -93.1270 -96.9432 -12.7760 5.0756 2.6251

JOB |

Energies

Energy Value Units
SCF Done: -703.645086812 Eh
Zero-point correction 0.233227 Eh
Thermal correction to Energy 0.246232 Eh
Thermal correction to Enthalpy 0.247176 Eh
Thermal correction to Gibbs Free Energy 0.193615 Eh
Sum of electronic and zero-point Energies -703.411859 Eh
Sum of electronic and thermal Energies -703.398855 Eh
Sum of electronic and thermal Enthalpies -703.397911 Eh
Sum of electronic and thermal Free Energies -703.451472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0412 -3.0468 1.0700 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4653 -94.0186 -96.5667 -12.3556 4.1064 2.8897

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