GENERAL INFO

Title: 000092705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 4 O 7 S 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: -2219.07758277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9118 -2.1391 -2.5874 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3257 -182.9730 -200.2728 16.7792 -3.3992 -7.8959

JOB |

Energies

Energy Value Units
SCF Done: -2219.07756251 Eh
Zero-point correction 0.277130 Eh
Thermal correction to Energy 0.305850 Eh
Thermal correction to Enthalpy 0.306794 Eh
Thermal correction to Gibbs Free Energy 0.212261 Eh
Sum of electronic and zero-point Energies -2218.800432 Eh
Sum of electronic and thermal Energies -2218.771713 Eh
Sum of electronic and thermal Enthalpies -2218.770769 Eh
Sum of electronic and thermal Free Energies -2218.865301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4865 0.2996 -2.7396 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4517 -180.6027 -197.9206 14.3766 -11.1535 -8.2563

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