GENERAL INFO

Title: 000186712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3
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: -893.182755474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7421 1.6069 0.5693 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7111 -120.5806 -111.2474 -8.1689 -3.5048 2.9789

JOB |

Energies

Energy Value Units
SCF Done: -893.182752209 Eh
Zero-point correction 0.268895 Eh
Thermal correction to Energy 0.285594 Eh
Thermal correction to Enthalpy 0.286538 Eh
Thermal correction to Gibbs Free Energy 0.223662 Eh
Sum of electronic and zero-point Energies -892.913857 Eh
Sum of electronic and thermal Energies -892.897159 Eh
Sum of electronic and thermal Enthalpies -892.896214 Eh
Sum of electronic and thermal Free Energies -892.959090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7202 -1.6728 0.5202 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8490 -120.5791 -111.5847 -7.9463 3.0318 -3.2471

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