GENERAL INFO

Title: 000186164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 3 O 6
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: -1574.27556308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2289 1.4440 -5.6580 5.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6683 -137.8728 -138.5622 -4.9034 21.0374 -3.3608

JOB |

Energies

Energy Value Units
SCF Done: -1574.27560043 Eh
Zero-point correction 0.201089 Eh
Thermal correction to Energy 0.220608 Eh
Thermal correction to Enthalpy 0.221552 Eh
Thermal correction to Gibbs Free Energy 0.149981 Eh
Sum of electronic and zero-point Energies -1574.074511 Eh
Sum of electronic and thermal Energies -1574.054993 Eh
Sum of electronic and thermal Enthalpies -1574.054049 Eh
Sum of electronic and thermal Free Energies -1574.125620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6811 5.8042 -0.0469 5.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6618 -135.2072 -139.5612 -16.1107 -0.4838 1.7001

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