GENERAL INFO

Title: 000013685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 3
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: -731.252275147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6760 -4.1020 -0.0013 13.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9990 -74.2449 -83.0180 1.9663 0.0019 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -731.252274558 Eh
Zero-point correction 0.145042 Eh
Thermal correction to Energy 0.158351 Eh
Thermal correction to Enthalpy 0.159295 Eh
Thermal correction to Gibbs Free Energy 0.103893 Eh
Sum of electronic and zero-point Energies -731.107232 Eh
Sum of electronic and thermal Energies -731.093924 Eh
Sum of electronic and thermal Enthalpies -731.092980 Eh
Sum of electronic and thermal Free Energies -731.148382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6658 4.1334 0.0003 13.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4534 -74.2833 -83.0180 2.3820 0.0014 0.0004

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