GENERAL INFO

Title: 000260580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN4O
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: -1142.14155730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5078 5.4364 -0.9221 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6914 -93.4226 -102.8221 1.2178 -0.3989 -1.4091

JOB |

Energies

Energy Value Units
SCF Done: -1142.14155442 Eh
Zero-point correction 0.224317 Eh
Thermal correction to Energy 0.241216 Eh
Thermal correction to Enthalpy 0.242160 Eh
Thermal correction to Gibbs Free Energy 0.177043 Eh
Sum of electronic and zero-point Energies -1141.917237 Eh
Sum of electronic and thermal Energies -1141.900338 Eh
Sum of electronic and thermal Enthalpies -1141.899394 Eh
Sum of electronic and thermal Free Energies -1141.964512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9326 5.2434 -0.7723 6.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2264 -93.5827 -102.9109 3.2303 -0.6816 -1.1320

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