GENERAL INFO

Title: 000156627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 3
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: -909.253121221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9884 1.5495 2.6021 5.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2655 -106.5875 -117.9497 5.4454 0.9559 2.4492

JOB |

Energies

Energy Value Units
SCF Done: -909.253122555 Eh
Zero-point correction 0.255262 Eh
Thermal correction to Energy 0.273517 Eh
Thermal correction to Enthalpy 0.274461 Eh
Thermal correction to Gibbs Free Energy 0.206306 Eh
Sum of electronic and zero-point Energies -908.997860 Eh
Sum of electronic and thermal Energies -908.979606 Eh
Sum of electronic and thermal Enthalpies -908.978661 Eh
Sum of electronic and thermal Free Energies -909.046817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2174 -0.1440 -2.6969 5.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2778 -108.6641 -116.5603 2.4925 1.8862 -3.3566

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