GENERAL INFO

Title: 000181485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 6 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: -1136.24923532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0857 -6.6974 -1.0704 7.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8895 -96.0389 -87.9144 1.6805 1.3271 -0.1304

JOB |

Energies

Energy Value Units
SCF Done: -1136.24925752 Eh
Zero-point correction 0.196446 Eh
Thermal correction to Energy 0.211668 Eh
Thermal correction to Enthalpy 0.212612 Eh
Thermal correction to Gibbs Free Energy 0.153691 Eh
Sum of electronic and zero-point Energies -1136.052811 Eh
Sum of electronic and thermal Energies -1136.037589 Eh
Sum of electronic and thermal Enthalpies -1136.036645 Eh
Sum of electronic and thermal Free Energies -1136.095566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 -6.7929 1.4354 7.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2342 -93.4824 -88.1343 -1.6227 1.5992 0.4857

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