GENERAL INFO

Title: 000030760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 5 O 1
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: -1155.86787163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4521 1.3101 -0.3729 12.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9795 -91.4853 -103.4660 -1.9702 -1.1574 0.7880

JOB |

Energies

Energy Value Units
SCF Done: -1155.86789151 Eh
Zero-point correction 0.169627 Eh
Thermal correction to Energy 0.184572 Eh
Thermal correction to Enthalpy 0.185516 Eh
Thermal correction to Gibbs Free Energy 0.126452 Eh
Sum of electronic and zero-point Energies -1155.698264 Eh
Sum of electronic and thermal Energies -1155.683320 Eh
Sum of electronic and thermal Enthalpies -1155.682376 Eh
Sum of electronic and thermal Free Energies -1155.741439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3235 2.2476 0.0068 12.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3759 -92.4840 -103.5693 -3.4812 0.0659 0.0159

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