GENERAL INFO

Title: 000100395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 3 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: -1117.08683249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7578 -1.8484 0.0016 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8715 -74.8938 -78.0029 -15.2931 0.0019 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1117.08684377 Eh
Zero-point correction 0.100484 Eh
Thermal correction to Energy 0.112445 Eh
Thermal correction to Enthalpy 0.113389 Eh
Thermal correction to Gibbs Free Energy 0.060681 Eh
Sum of electronic and zero-point Energies -1116.986360 Eh
Sum of electronic and thermal Energies -1116.974399 Eh
Sum of electronic and thermal Enthalpies -1116.973455 Eh
Sum of electronic and thermal Free Energies -1117.026163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2407 1.9832 0.0016 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3519 -84.3165 -78.0038 -20.3117 -0.0016 -0.0030

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