GENERAL INFO

Title: 000152276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.878265737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3144 -0.3179 0.0619 6.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8138 -98.8385 -102.6448 1.7284 -1.5576 -0.1650

JOB |

Energies

Energy Value Units
SCF Done: -737.878294728 Eh
Zero-point correction 0.235737 Eh
Thermal correction to Energy 0.250440 Eh
Thermal correction to Enthalpy 0.251384 Eh
Thermal correction to Gibbs Free Energy 0.193640 Eh
Sum of electronic and zero-point Energies -737.642558 Eh
Sum of electronic and thermal Energies -737.627855 Eh
Sum of electronic and thermal Enthalpies -737.626910 Eh
Sum of electronic and thermal Free Energies -737.684655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3208 -0.1264 -0.0918 6.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1539 -98.8990 -102.6255 -0.9035 -1.8387 0.1461

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