GENERAL INFO

Title: 000152386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1115.68882938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5595 -3.7905 1.6689 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0274 -93.3169 -80.0532 12.7076 3.6914 3.4191

JOB |

Energies

Energy Value Units
SCF Done: -1115.68880483 Eh
Zero-point correction 0.146385 Eh
Thermal correction to Energy 0.159935 Eh
Thermal correction to Enthalpy 0.160880 Eh
Thermal correction to Gibbs Free Energy 0.102964 Eh
Sum of electronic and zero-point Energies -1115.542420 Eh
Sum of electronic and thermal Energies -1115.528869 Eh
Sum of electronic and thermal Enthalpies -1115.527925 Eh
Sum of electronic and thermal Free Energies -1115.585841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8321 4.6115 1.3206 4.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8858 -100.7757 -78.8594 9.5740 -4.6902 -0.1127

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