GENERAL INFO

Title: 000282834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClN2O5S2
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: -2014.90152546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2358 -2.9118 3.8469 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9808 -136.4421 -136.6526 0.1618 6.3183 -7.3586

JOB |

Energies

Energy Value Units
SCF Done: -2014.90155972 Eh
Zero-point correction 0.213762 Eh
Thermal correction to Energy 0.233329 Eh
Thermal correction to Enthalpy 0.234273 Eh
Thermal correction to Gibbs Free Energy 0.163580 Eh
Sum of electronic and zero-point Energies -2014.687797 Eh
Sum of electronic and thermal Energies -2014.668231 Eh
Sum of electronic and thermal Enthalpies -2014.667287 Eh
Sum of electronic and thermal Free Energies -2014.737980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 0.1130 4.7656 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4014 -144.2250 -128.8381 1.9925 4.1479 -2.0273

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