GENERAL INFO

Title: 000023007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 5 O 4
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: -1305.20198185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 -7.7321 0.0006 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6405 -109.2875 -102.6600 0.0238 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1305.20198179 Eh
Zero-point correction 0.169660 Eh
Thermal correction to Energy 0.186153 Eh
Thermal correction to Enthalpy 0.187097 Eh
Thermal correction to Gibbs Free Energy 0.122280 Eh
Sum of electronic and zero-point Energies -1305.032322 Eh
Sum of electronic and thermal Energies -1305.015829 Eh
Sum of electronic and thermal Enthalpies -1305.014885 Eh
Sum of electronic and thermal Free Energies -1305.079702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -7.7322 0.0008 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6405 -105.9876 -102.6600 0.0004 -0.0127 -0.0002

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