GENERAL INFO

Title: 000299620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4
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: -606.443615695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8650 1.5964 -1.7689 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3911 -83.7779 -84.1655 -7.1113 -0.9414 -2.2846

JOB |

Energies

Energy Value Units
SCF Done: -606.443607691 Eh
Zero-point correction 0.208491 Eh
Thermal correction to Energy 0.221409 Eh
Thermal correction to Enthalpy 0.222353 Eh
Thermal correction to Gibbs Free Energy 0.168374 Eh
Sum of electronic and zero-point Energies -606.235117 Eh
Sum of electronic and thermal Energies -606.222199 Eh
Sum of electronic and thermal Enthalpies -606.221255 Eh
Sum of electronic and thermal Free Energies -606.275234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0403 1.8063 -0.5733 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4996 -81.0290 -86.2390 -7.0883 -2.0286 -1.5903

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