GENERAL INFO

Title: 000021279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 5 O 2
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: -1078.63018714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.4322 0.0006 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7742 -86.9371 -84.3690 0.0062 1.7007 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1078.63020201 Eh
Zero-point correction 0.147842 Eh
Thermal correction to Energy 0.161377 Eh
Thermal correction to Enthalpy 0.162321 Eh
Thermal correction to Gibbs Free Energy 0.106858 Eh
Sum of electronic and zero-point Energies -1078.482360 Eh
Sum of electronic and thermal Energies -1078.468825 Eh
Sum of electronic and thermal Enthalpies -1078.467881 Eh
Sum of electronic and thermal Free Energies -1078.523344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4325 -0.0006 0.0007 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8479 -70.4082 -82.7344 -0.0059 -0.0030 5.0704

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