GENERAL INFO

Title: 000260529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O
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: -720.859826890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5455 1.7930 0.4625 1.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2620 -94.6945 -99.2059 -10.5033 -4.8652 -3.8352

JOB |

Energies

Energy Value Units
SCF Done: -720.859791465 Eh
Zero-point correction 0.240241 Eh
Thermal correction to Energy 0.255199 Eh
Thermal correction to Enthalpy 0.256143 Eh
Thermal correction to Gibbs Free Energy 0.197607 Eh
Sum of electronic and zero-point Energies -720.619550 Eh
Sum of electronic and thermal Energies -720.604593 Eh
Sum of electronic and thermal Enthalpies -720.603648 Eh
Sum of electronic and thermal Free Energies -720.662184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6322 -1.7926 -0.3319 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4627 -97.6420 -97.4694 11.3476 4.1126 -3.4517

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