GENERAL INFO

Title: 000195987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -849.970671627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -4.8358 3.6664 6.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1523 -105.0708 -107.9680 6.7024 -6.3907 -2.8562

JOB |

Energies

Energy Value Units
SCF Done: -849.970691736 Eh
Zero-point correction 0.228661 Eh
Thermal correction to Energy 0.248817 Eh
Thermal correction to Enthalpy 0.249761 Eh
Thermal correction to Gibbs Free Energy 0.172376 Eh
Sum of electronic and zero-point Energies -849.742031 Eh
Sum of electronic and thermal Energies -849.721875 Eh
Sum of electronic and thermal Enthalpies -849.720931 Eh
Sum of electronic and thermal Free Energies -849.798315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 6.0650 0.2389 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7496 -103.6834 -109.5681 8.3407 2.0211 0.2955

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