GENERAL INFO

Title: 000018153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 5
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: -1006.98813563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1174 -4.1300 0.3055 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1968 -78.0803 -85.3967 12.8390 -0.2741 -0.5551

JOB |

Energies

Energy Value Units
SCF Done: -1006.98809492 Eh
Zero-point correction 0.197563 Eh
Thermal correction to Energy 0.211672 Eh
Thermal correction to Enthalpy 0.212616 Eh
Thermal correction to Gibbs Free Energy 0.155228 Eh
Sum of electronic and zero-point Energies -1006.790532 Eh
Sum of electronic and thermal Energies -1006.776423 Eh
Sum of electronic and thermal Enthalpies -1006.775479 Eh
Sum of electronic and thermal Free Energies -1006.832867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8549 3.2382 -0.2426 5.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3724 -72.5178 -85.4068 -9.9436 -0.2182 -0.3893

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