GENERAL INFO

Title: 000227502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN5
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: -1156.81248495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 2.3336 0.0293 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6009 -99.5233 -108.3520 1.0802 0.6500 -2.6526

JOB |

Energies

Energy Value Units
SCF Done: -1156.81246646 Eh
Zero-point correction 0.178930 Eh
Thermal correction to Energy 0.192191 Eh
Thermal correction to Enthalpy 0.193135 Eh
Thermal correction to Gibbs Free Energy 0.137495 Eh
Sum of electronic and zero-point Energies -1156.633537 Eh
Sum of electronic and thermal Energies -1156.620275 Eh
Sum of electronic and thermal Enthalpies -1156.619331 Eh
Sum of electronic and thermal Free Energies -1156.674972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4307 2.2945 -0.1508 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4024 -99.1882 -108.6180 -2.0261 0.6773 2.2049

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