GENERAL INFO

Title: 000247309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O3S
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: -2040.30784009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5323 -2.9851 4.0861 6.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6090 -143.9852 -127.9365 2.9073 -1.3841 1.4652

JOB |

Energies

Energy Value Units
SCF Done: -2040.30781467 Eh
Zero-point correction 0.211481 Eh
Thermal correction to Energy 0.231535 Eh
Thermal correction to Enthalpy 0.232480 Eh
Thermal correction to Gibbs Free Energy 0.159088 Eh
Sum of electronic and zero-point Energies -2040.096334 Eh
Sum of electronic and thermal Energies -2040.076279 Eh
Sum of electronic and thermal Enthalpies -2040.075335 Eh
Sum of electronic and thermal Free Energies -2040.148727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7731 -2.3278 -4.2927 6.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3301 -141.9366 -129.4427 -6.4423 -1.9059 -5.6594

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