GENERAL INFO

Title: 000181595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 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: -848.270324652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7265 -5.8029 -0.0153 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1737 -105.3079 -89.5277 20.6766 0.0416 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -848.270335434 Eh
Zero-point correction 0.154420 Eh
Thermal correction to Energy 0.168172 Eh
Thermal correction to Enthalpy 0.169116 Eh
Thermal correction to Gibbs Free Energy 0.112155 Eh
Sum of electronic and zero-point Energies -848.115916 Eh
Sum of electronic and thermal Energies -848.102163 Eh
Sum of electronic and thermal Enthalpies -848.101219 Eh
Sum of electronic and thermal Free Energies -848.158181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1598 -5.4218 0.0153 7.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4329 -108.5677 -89.5285 -19.8444 0.0430 -0.0058

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