GENERAL INFO

Title: 000095187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61181
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: -505.958192992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1170 -8.0062 -0.0008 8.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5394 -58.3766 -66.1200 -3.6906 0.0031 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -505.958193681 Eh
Zero-point correction 0.135827 Eh
Thermal correction to Energy 0.145183 Eh
Thermal correction to Enthalpy 0.146127 Eh
Thermal correction to Gibbs Free Energy 0.101221 Eh
Sum of electronic and zero-point Energies -505.822366 Eh
Sum of electronic and thermal Energies -505.813011 Eh
Sum of electronic and thermal Enthalpies -505.812067 Eh
Sum of electronic and thermal Free Energies -505.856973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 8.0306 -0.0008 8.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8372 -60.0030 -66.1201 -3.0657 -0.0030 -0.0034

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