GENERAL INFO

Title: 000218739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN2O4S2
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: -2055.21624209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0467 -1.4729 3.5900 4.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8088 -132.0682 -142.4097 3.8979 -17.3769 -1.6312

JOB |

Energies

Energy Value Units
SCF Done: -2055.21614593 Eh
Zero-point correction 0.247546 Eh
Thermal correction to Energy 0.268427 Eh
Thermal correction to Enthalpy 0.269371 Eh
Thermal correction to Gibbs Free Energy 0.194266 Eh
Sum of electronic and zero-point Energies -2054.968600 Eh
Sum of electronic and thermal Energies -2054.947719 Eh
Sum of electronic and thermal Enthalpies -2054.946775 Eh
Sum of electronic and thermal Free Energies -2055.021880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 -3.8562 0.1424 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3766 -137.8833 -134.3522 -15.2550 -3.1978 -5.1952

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