GENERAL INFO

Title: 000036633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1076.43431169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1650 -3.7368 0.9418 4.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4293 -81.6215 -72.8903 7.6585 -0.3689 0.8349

JOB |

Energies

Energy Value Units
SCF Done: -1076.43430732 Eh
Zero-point correction 0.118282 Eh
Thermal correction to Energy 0.130544 Eh
Thermal correction to Enthalpy 0.131489 Eh
Thermal correction to Gibbs Free Energy 0.077518 Eh
Sum of electronic and zero-point Energies -1076.316026 Eh
Sum of electronic and thermal Energies -1076.303763 Eh
Sum of electronic and thermal Enthalpies -1076.302819 Eh
Sum of electronic and thermal Free Energies -1076.356789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0340 3.9864 0.5601 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1226 -85.7306 -72.8328 12.0192 0.4986 -0.1954

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