GENERAL INFO

Title: 000239498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O
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: -1140.95820089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1274 1.2319 -1.2206 4.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8380 -99.0165 -99.6966 -4.7684 -2.5050 1.1324

JOB |

Energies

Energy Value Units
SCF Done: -1140.95816646 Eh
Zero-point correction 0.205673 Eh
Thermal correction to Energy 0.218837 Eh
Thermal correction to Enthalpy 0.219781 Eh
Thermal correction to Gibbs Free Energy 0.164494 Eh
Sum of electronic and zero-point Energies -1140.752494 Eh
Sum of electronic and thermal Energies -1140.739330 Eh
Sum of electronic and thermal Enthalpies -1140.738386 Eh
Sum of electronic and thermal Free Energies -1140.793673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2468 -0.0923 -1.4132 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3076 -98.6672 -100.7031 -5.4044 1.5943 0.1753

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