GENERAL INFO

Title: 000240810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.194004891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5974 1.3088 1.6458 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0066 -85.4272 -108.6045 0.5956 -11.6138 -2.6269

JOB |

Energies

Energy Value Units
SCF Done: -798.193951560 Eh
Zero-point correction 0.274418 Eh
Thermal correction to Energy 0.291218 Eh
Thermal correction to Enthalpy 0.292162 Eh
Thermal correction to Gibbs Free Energy 0.228142 Eh
Sum of electronic and zero-point Energies -797.919534 Eh
Sum of electronic and thermal Energies -797.902734 Eh
Sum of electronic and thermal Enthalpies -797.901790 Eh
Sum of electronic and thermal Free Energies -797.965810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6203 -1.0983 1.7852 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0380 -85.1312 -108.8142 2.3124 11.2949 -0.2710

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