GENERAL INFO

Title: 000069124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42667
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: -848.278459920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1475 -0.7476 0.0030 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0592 -109.3097 -89.4911 -1.7425 -0.0482 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -848.278458363 Eh
Zero-point correction 0.154489 Eh
Thermal correction to Energy 0.167978 Eh
Thermal correction to Enthalpy 0.168922 Eh
Thermal correction to Gibbs Free Energy 0.112928 Eh
Sum of electronic and zero-point Energies -848.123970 Eh
Sum of electronic and thermal Energies -848.110480 Eh
Sum of electronic and thermal Enthalpies -848.109536 Eh
Sum of electronic and thermal Free Energies -848.165531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1521 -0.7153 0.0054 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5614 -109.2613 -89.4910 -1.7329 -0.0450 0.0009

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