GENERAL INFO

Title: 000247680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN4
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: -1144.33688987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9305 0.3612 0.0871 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9508 -108.3270 -106.2532 -4.4035 -0.2512 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -1144.33689627 Eh
Zero-point correction 0.258935 Eh
Thermal correction to Energy 0.273486 Eh
Thermal correction to Enthalpy 0.274430 Eh
Thermal correction to Gibbs Free Energy 0.216459 Eh
Sum of electronic and zero-point Energies -1144.077961 Eh
Sum of electronic and thermal Energies -1144.063411 Eh
Sum of electronic and thermal Enthalpies -1144.062466 Eh
Sum of electronic and thermal Free Energies -1144.120438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9208 -0.5126 -0.1068 6.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4730 -108.1532 -106.2628 3.9983 0.3752 -0.2092

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