GENERAL INFO

Title: 000245663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O4S
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: -2115.35017128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 5.0758 -6.4258 8.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7133 -144.9284 -136.5108 11.4749 8.8303 -8.1445

JOB |

Energies

Energy Value Units
SCF Done: -2115.35022068 Eh
Zero-point correction 0.216222 Eh
Thermal correction to Energy 0.236457 Eh
Thermal correction to Enthalpy 0.237401 Eh
Thermal correction to Gibbs Free Energy 0.163754 Eh
Sum of electronic and zero-point Energies -2115.133999 Eh
Sum of electronic and thermal Energies -2115.113764 Eh
Sum of electronic and thermal Enthalpies -2115.112820 Eh
Sum of electronic and thermal Free Energies -2115.186466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -4.0559 -7.0618 8.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6980 -145.5924 -133.7563 13.8349 -4.4510 9.0013

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