GENERAL INFO

Title: 000189291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 5 O 1
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: -1002.44070526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4043 -7.4803 -0.0132 7.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4312 -75.3276 -76.2321 0.1488 -0.0077 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1002.44068249 Eh
Zero-point correction 0.123412 Eh
Thermal correction to Energy 0.135023 Eh
Thermal correction to Enthalpy 0.135967 Eh
Thermal correction to Gibbs Free Energy 0.083588 Eh
Sum of electronic and zero-point Energies -1002.317270 Eh
Sum of electronic and thermal Energies -1002.305659 Eh
Sum of electronic and thermal Enthalpies -1002.304715 Eh
Sum of electronic and thermal Free Energies -1002.357094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0948 7.4104 0.0020 7.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4396 -71.6543 -76.2313 -0.5697 0.0110 -0.0052

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