GENERAL INFO

Title: 000096449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -796.031389531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7131 1.9663 0.7442 4.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1813 -100.7921 -99.5103 7.0257 -1.9265 2.4239

JOB |

Energies

Energy Value Units
SCF Done: -796.031408075 Eh
Zero-point correction 0.244205 Eh
Thermal correction to Energy 0.260964 Eh
Thermal correction to Enthalpy 0.261909 Eh
Thermal correction to Gibbs Free Energy 0.198956 Eh
Sum of electronic and zero-point Energies -795.787203 Eh
Sum of electronic and thermal Energies -795.770444 Eh
Sum of electronic and thermal Enthalpies -795.769499 Eh
Sum of electronic and thermal Free Energies -795.832452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7796 -1.7871 0.8539 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3331 -101.6316 -99.4715 6.5333 1.5523 -2.5177

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