GENERAL INFO

Title: 000094753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -505.940569298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9143 -2.3519 0.0000 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5293 -59.3746 -66.1149 12.6554 -0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -505.940590693 Eh
Zero-point correction 0.136547 Eh
Thermal correction to Energy 0.145584 Eh
Thermal correction to Enthalpy 0.146528 Eh
Thermal correction to Gibbs Free Energy 0.102473 Eh
Sum of electronic and zero-point Energies -505.804044 Eh
Sum of electronic and thermal Energies -505.795006 Eh
Sum of electronic and thermal Enthalpies -505.794062 Eh
Sum of electronic and thermal Free Energies -505.838117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 -2.2586 0.0000 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2020 -61.7777 -66.1158 -12.2066 -0.0003 0.0005

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