GENERAL INFO

Title: 000127499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1079.73222719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -0.6983 -2.0461 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3724 -63.8044 -89.4391 -5.3946 -7.2650 -2.4274

JOB |

Energies

Energy Value Units
SCF Done: -1079.73221729 Eh
Zero-point correction 0.159798 Eh
Thermal correction to Energy 0.172170 Eh
Thermal correction to Enthalpy 0.173114 Eh
Thermal correction to Gibbs Free Energy 0.119153 Eh
Sum of electronic and zero-point Energies -1079.572419 Eh
Sum of electronic and thermal Energies -1079.560047 Eh
Sum of electronic and thermal Enthalpies -1079.559103 Eh
Sum of electronic and thermal Free Energies -1079.613064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6868 1.1735 2.2217 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4978 -63.1737 -88.4095 0.4621 5.7322 -1.9786

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