GENERAL INFO

Title: 000286092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN4O
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: -1102.90964263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3959 3.4667 0.5519 10.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0602 -97.2985 -97.4565 6.2865 2.7048 -0.0873

JOB |

Energies

Energy Value Units
SCF Done: -1102.90962833 Eh
Zero-point correction 0.195995 Eh
Thermal correction to Energy 0.211022 Eh
Thermal correction to Enthalpy 0.211966 Eh
Thermal correction to Gibbs Free Energy 0.152450 Eh
Sum of electronic and zero-point Energies -1102.713634 Eh
Sum of electronic and thermal Energies -1102.698607 Eh
Sum of electronic and thermal Enthalpies -1102.697662 Eh
Sum of electronic and thermal Free Energies -1102.757178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4364 -3.4010 0.0285 10.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0704 -96.9726 -97.4633 5.3002 0.0019 0.0640

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