GENERAL INFO

Title: 000282313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN5O
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: -1155.82334912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6688 -4.9372 -0.0014 4.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1533 -87.9074 -103.4714 -15.9723 -0.0077 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1155.82334227 Eh
Zero-point correction 0.170080 Eh
Thermal correction to Energy 0.183367 Eh
Thermal correction to Enthalpy 0.184311 Eh
Thermal correction to Gibbs Free Energy 0.127422 Eh
Sum of electronic and zero-point Energies -1155.653262 Eh
Sum of electronic and thermal Energies -1155.639976 Eh
Sum of electronic and thermal Enthalpies -1155.639032 Eh
Sum of electronic and thermal Free Energies -1155.695921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9171 -4.8972 0.0034 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3920 -87.7414 -103.4707 -16.3830 0.0094 -0.0151

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