GENERAL INFO

Title: 000174576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 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: -1191.88367300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9534 -6.0632 0.7640 10.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2176 -92.6620 -90.2705 -1.4154 5.1779 0.9151

JOB |

Energies

Energy Value Units
SCF Done: -1191.88364686 Eh
Zero-point correction 0.159874 Eh
Thermal correction to Energy 0.174317 Eh
Thermal correction to Enthalpy 0.175262 Eh
Thermal correction to Gibbs Free Energy 0.116791 Eh
Sum of electronic and zero-point Energies -1191.723773 Eh
Sum of electronic and thermal Energies -1191.709329 Eh
Sum of electronic and thermal Enthalpies -1191.708385 Eh
Sum of electronic and thermal Free Energies -1191.766856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7154 -6.2944 -1.2020 10.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5316 -90.1935 -90.6725 0.6959 5.6863 -0.5118

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