GENERAL INFO

Title: 000144197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5
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: -546.270903551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2536 -6.9156 2.1118 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7652 -81.2967 -68.6688 6.5437 -2.2943 3.2141

JOB |

Energies

Energy Value Units
SCF Done: -546.270883500 Eh
Zero-point correction 0.181627 Eh
Thermal correction to Energy 0.193992 Eh
Thermal correction to Enthalpy 0.194937 Eh
Thermal correction to Gibbs Free Energy 0.139132 Eh
Sum of electronic and zero-point Energies -546.089256 Eh
Sum of electronic and thermal Energies -546.076891 Eh
Sum of electronic and thermal Enthalpies -546.075947 Eh
Sum of electronic and thermal Free Energies -546.131752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 7.0854 1.2836 7.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3711 -82.2987 -68.0075 7.6901 1.5727 -1.3559

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