GENERAL INFO

Title: 000170552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 N 3 O 6 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: -2546.79026313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0324 5.2534 2.0140 6.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2718 -188.8924 -186.1810 -22.5184 13.2591 5.3374

JOB |

Energies

Energy Value Units
SCF Done: -2546.79029293 Eh
Zero-point correction 0.229360 Eh
Thermal correction to Energy 0.254655 Eh
Thermal correction to Enthalpy 0.255599 Eh
Thermal correction to Gibbs Free Energy 0.171115 Eh
Sum of electronic and zero-point Energies -2546.560933 Eh
Sum of electronic and thermal Energies -2546.535638 Eh
Sum of electronic and thermal Enthalpies -2546.534694 Eh
Sum of electronic and thermal Free Energies -2546.619178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6695 5.5505 -1.7062 6.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6624 -191.5650 -186.5888 23.2731 13.6576 -5.8669

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