GENERAL INFO

Title: 000213028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl3NO6S
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: -2860.07834026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3384 1.8093 -0.6411 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5815 -192.1154 -169.1130 14.4520 24.8654 -3.7487

JOB |

Energies

Energy Value Units
SCF Done: -2860.07838815 Eh
Zero-point correction 0.225148 Eh
Thermal correction to Energy 0.251550 Eh
Thermal correction to Enthalpy 0.252494 Eh
Thermal correction to Gibbs Free Energy 0.164294 Eh
Sum of electronic and zero-point Energies -2859.853240 Eh
Sum of electronic and thermal Energies -2859.826839 Eh
Sum of electronic and thermal Enthalpies -2859.825894 Eh
Sum of electronic and thermal Free Energies -2859.914094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5003 -1.5975 0.1587 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9044 -186.0194 -177.3461 9.8077 -25.7022 7.6529

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