GENERAL INFO

Title: 000297301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN2OS
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: -1392.75470492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 -1.9302 1.4303 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5408 -97.6231 -94.2913 7.1302 -9.1688 -1.3312

JOB |

Energies

Energy Value Units
SCF Done: -1392.75470670 Eh
Zero-point correction 0.210991 Eh
Thermal correction to Energy 0.226326 Eh
Thermal correction to Enthalpy 0.227271 Eh
Thermal correction to Gibbs Free Energy 0.164705 Eh
Sum of electronic and zero-point Energies -1392.543715 Eh
Sum of electronic and thermal Energies -1392.528380 Eh
Sum of electronic and thermal Enthalpies -1392.527436 Eh
Sum of electronic and thermal Free Energies -1392.590001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0571 1.5859 -1.8129 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7499 -92.6554 -97.6006 9.7845 -6.7707 -1.8712

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