GENERAL INFO

Title: 000215740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O2
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: -795.896959074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6954 0.3922 -0.3232 6.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8526 -98.8525 -100.1050 10.6544 1.7597 0.1904

JOB |

Energies

Energy Value Units
SCF Done: -795.896981955 Eh
Zero-point correction 0.243910 Eh
Thermal correction to Energy 0.259856 Eh
Thermal correction to Enthalpy 0.260800 Eh
Thermal correction to Gibbs Free Energy 0.197946 Eh
Sum of electronic and zero-point Energies -795.653072 Eh
Sum of electronic and thermal Energies -795.637126 Eh
Sum of electronic and thermal Enthalpies -795.636182 Eh
Sum of electronic and thermal Free Energies -795.699036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7140 0.0798 -0.0656 6.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4545 -100.0376 -100.4540 -11.4025 3.2614 0.7414

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