GENERAL INFO

Title: 000023773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 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: -836.084313017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 -4.7166 0.0166 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3359 -102.7655 -112.2396 -21.9105 0.4631 0.4745

JOB |

Energies

Energy Value Units
SCF Done: -836.084306516 Eh
Zero-point correction 0.276084 Eh
Thermal correction to Energy 0.293266 Eh
Thermal correction to Enthalpy 0.294210 Eh
Thermal correction to Gibbs Free Energy 0.229542 Eh
Sum of electronic and zero-point Energies -835.808223 Eh
Sum of electronic and thermal Energies -835.791041 Eh
Sum of electronic and thermal Enthalpies -835.790096 Eh
Sum of electronic and thermal Free Energies -835.854764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 4.6847 -0.0161 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0340 -104.0014 -112.2241 21.6091 -0.1255 0.0266

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