GENERAL INFO

Title: 000015568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 6 O 2
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: -981.444591737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.4394 0.0072 2.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8900 -113.1747 -121.4054 -0.0531 9.6174 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -981.444588891 Eh
Zero-point correction 0.268341 Eh
Thermal correction to Energy 0.286825 Eh
Thermal correction to Enthalpy 0.287770 Eh
Thermal correction to Gibbs Free Energy 0.218796 Eh
Sum of electronic and zero-point Energies -981.176248 Eh
Sum of electronic and thermal Energies -981.157764 Eh
Sum of electronic and thermal Enthalpies -981.156819 Eh
Sum of electronic and thermal Free Energies -981.225793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.4392 0.0000 2.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7256 -113.0678 -122.5687 0.0018 11.0958 -0.0021

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