GENERAL INFO

Title: 000035250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 4
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: -951.688260877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3550 2.6132 -0.1270 5.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8424 -81.5621 -78.2212 -6.7423 0.7956 0.4508

JOB |

Energies

Energy Value Units
SCF Done: -951.688267708 Eh
Zero-point correction 0.181043 Eh
Thermal correction to Energy 0.193759 Eh
Thermal correction to Enthalpy 0.194703 Eh
Thermal correction to Gibbs Free Energy 0.140097 Eh
Sum of electronic and zero-point Energies -951.507224 Eh
Sum of electronic and thermal Energies -951.494509 Eh
Sum of electronic and thermal Enthalpies -951.493565 Eh
Sum of electronic and thermal Free Energies -951.548170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7047 1.9128 0.1380 5.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9032 -78.6634 -78.1616 -7.2513 0.4979 -0.1427

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