GENERAL INFO

Title: 000278699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO6S
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: -2401.84645794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9744 -10.2040 -1.2410 10.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4049 -170.9483 -165.0283 -3.3607 -17.1978 1.4001

JOB |

Energies

Energy Value Units
SCF Done: -2401.84639308 Eh
Zero-point correction 0.259943 Eh
Thermal correction to Energy 0.283680 Eh
Thermal correction to Enthalpy 0.284624 Eh
Thermal correction to Gibbs Free Energy 0.201954 Eh
Sum of electronic and zero-point Energies -2401.586450 Eh
Sum of electronic and thermal Energies -2401.562713 Eh
Sum of electronic and thermal Enthalpies -2401.561769 Eh
Sum of electronic and thermal Free Energies -2401.644439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 10.1527 -1.6398 10.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1685 -170.5331 -161.4319 -9.1228 0.7188 -3.6755

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