GENERAL INFO

Title: 000168948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -926.419346724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 -2.3651 -2.1719 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8440 -110.3722 -109.6392 -3.2691 4.9193 10.0484

JOB |

Energies

Energy Value Units
SCF Done: -926.419308576 Eh
Zero-point correction 0.266808 Eh
Thermal correction to Energy 0.283698 Eh
Thermal correction to Enthalpy 0.284642 Eh
Thermal correction to Gibbs Free Energy 0.221358 Eh
Sum of electronic and zero-point Energies -926.152500 Eh
Sum of electronic and thermal Energies -926.135611 Eh
Sum of electronic and thermal Enthalpies -926.134666 Eh
Sum of electronic and thermal Free Energies -926.197950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1262 2.2112 2.3284 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4499 -112.6057 -108.0241 3.8921 -3.4426 10.0228

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