GENERAL INFO

Title: 000295336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO2S
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: -1718.08832737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8419 2.1803 4.5186 6.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5507 -155.3296 -136.4059 3.6721 -12.6718 -10.7895

JOB |

Energies

Energy Value Units
SCF Done: -1718.08828731 Eh
Zero-point correction 0.264473 Eh
Thermal correction to Energy 0.284753 Eh
Thermal correction to Enthalpy 0.285698 Eh
Thermal correction to Gibbs Free Energy 0.212936 Eh
Sum of electronic and zero-point Energies -1717.823815 Eh
Sum of electronic and thermal Energies -1717.803534 Eh
Sum of electronic and thermal Enthalpies -1717.802590 Eh
Sum of electronic and thermal Free Energies -1717.875351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5285 1.0218 5.7000 6.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1058 -148.7936 -146.2979 10.2214 -4.8233 -12.5309

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