GENERAL INFO

Title: 000263938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2OS
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: -1430.82757159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9785 1.1490 2.3498 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4974 -100.9951 -105.5096 2.9473 7.5945 3.0802

JOB |

Energies

Energy Value Units
SCF Done: -1430.82758162 Eh
Zero-point correction 0.216734 Eh
Thermal correction to Energy 0.233084 Eh
Thermal correction to Enthalpy 0.234029 Eh
Thermal correction to Gibbs Free Energy 0.168362 Eh
Sum of electronic and zero-point Energies -1430.610848 Eh
Sum of electronic and thermal Energies -1430.594497 Eh
Sum of electronic and thermal Enthalpies -1430.593553 Eh
Sum of electronic and thermal Free Energies -1430.659220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1261 -1.1098 2.2370 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0581 -100.3120 -105.2385 3.2558 -7.6022 -3.4637

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