GENERAL INFO

Title: 000126257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1181.40562074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5636 -1.2300 3.3834 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7911 -94.2822 -107.2368 -0.3275 5.1035 2.2996

JOB |

Energies

Energy Value Units
SCF Done: -1181.40566599 Eh
Zero-point correction 0.253317 Eh
Thermal correction to Energy 0.270629 Eh
Thermal correction to Enthalpy 0.271574 Eh
Thermal correction to Gibbs Free Energy 0.204768 Eh
Sum of electronic and zero-point Energies -1181.152349 Eh
Sum of electronic and thermal Energies -1181.135037 Eh
Sum of electronic and thermal Enthalpies -1181.134092 Eh
Sum of electronic and thermal Free Energies -1181.200898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2242 -1.6337 3.3522 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2223 -94.5845 -106.6306 1.8984 3.8231 2.3108

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