GENERAL INFO

Title: 000211666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2S2
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: -1752.42103889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7550 -5.3001 -0.2646 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5294 -123.3184 -108.0309 -4.1586 9.1356 7.0549

JOB |

Energies

Energy Value Units
SCF Done: -1752.42095349 Eh
Zero-point correction 0.192465 Eh
Thermal correction to Energy 0.207370 Eh
Thermal correction to Enthalpy 0.208315 Eh
Thermal correction to Gibbs Free Energy 0.147370 Eh
Sum of electronic and zero-point Energies -1752.228489 Eh
Sum of electronic and thermal Energies -1752.213583 Eh
Sum of electronic and thermal Enthalpies -1752.212639 Eh
Sum of electronic and thermal Free Energies -1752.273583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 3.7353 4.1431 5.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2110 -112.2975 -109.8951 14.9393 -0.2598 -9.7087

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