GENERAL INFO

Title: 000292664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4
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: -645.709465718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1157 -2.6248 -0.0642 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3569 -77.1443 -93.9565 -10.4842 1.6513 1.3601

JOB |

Energies

Energy Value Units
SCF Done: -645.709456764 Eh
Zero-point correction 0.237211 Eh
Thermal correction to Energy 0.251202 Eh
Thermal correction to Enthalpy 0.252146 Eh
Thermal correction to Gibbs Free Energy 0.195986 Eh
Sum of electronic and zero-point Energies -645.472246 Eh
Sum of electronic and thermal Energies -645.458255 Eh
Sum of electronic and thermal Enthalpies -645.457311 Eh
Sum of electronic and thermal Free Energies -645.513471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1206 -2.6217 0.0039 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6917 -77.5221 -94.0614 9.9532 1.5315 -0.9492

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