GENERAL INFO

Title: 000155616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -543.926028032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 -5.0870 0.2536 5.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5200 -70.0819 -69.9462 2.2455 -0.0790 -0.1553

JOB |

Energies

Energy Value Units
SCF Done: -543.926040903 Eh
Zero-point correction 0.140760 Eh
Thermal correction to Energy 0.150676 Eh
Thermal correction to Enthalpy 0.151621 Eh
Thermal correction to Gibbs Free Energy 0.105161 Eh
Sum of electronic and zero-point Energies -543.785281 Eh
Sum of electronic and thermal Energies -543.775364 Eh
Sum of electronic and thermal Enthalpies -543.774420 Eh
Sum of electronic and thermal Free Energies -543.820880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 -5.2361 0.0128 5.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3867 -71.2068 -69.9659 2.7333 0.0693 -0.0938

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