GENERAL INFO

Title: 000020857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 4 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: -1026.82714625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4414 6.2104 0.0080 7.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2537 -86.6341 -83.1365 3.1124 -0.0097 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1026.82713990 Eh
Zero-point correction 0.184913 Eh
Thermal correction to Energy 0.198718 Eh
Thermal correction to Enthalpy 0.199663 Eh
Thermal correction to Gibbs Free Energy 0.142164 Eh
Sum of electronic and zero-point Energies -1026.642227 Eh
Sum of electronic and thermal Energies -1026.628422 Eh
Sum of electronic and thermal Enthalpies -1026.627477 Eh
Sum of electronic and thermal Free Energies -1026.684976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9237 3.9155 -0.0095 7.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1641 -80.3243 -83.1366 -5.0908 -0.0094 0.0122

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