GENERAL INFO

Title: 000069689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49750
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: -505.958353552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2500 1.5716 -0.0002 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3858 -66.2348 -66.0177 5.5650 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -505.958393168 Eh
Zero-point correction 0.136716 Eh
Thermal correction to Energy 0.144951 Eh
Thermal correction to Enthalpy 0.145895 Eh
Thermal correction to Gibbs Free Energy 0.103612 Eh
Sum of electronic and zero-point Energies -505.821677 Eh
Sum of electronic and thermal Energies -505.813443 Eh
Sum of electronic and thermal Enthalpies -505.812498 Eh
Sum of electronic and thermal Free Energies -505.854781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1409 -1.7170 0.0002 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8781 -66.9660 -66.0184 -4.3144 -0.0003 0.0001

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