GENERAL INFO

Title: 000292064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNS
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: -1452.58249721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5099 -3.0855 2.6627 4.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8577 -112.6519 -111.3519 3.7440 0.4255 7.6261

JOB |

Energies

Energy Value Units
SCF Done: -1452.58247247 Eh
Zero-point correction 0.219311 Eh
Thermal correction to Energy 0.234963 Eh
Thermal correction to Enthalpy 0.235907 Eh
Thermal correction to Gibbs Free Energy 0.173505 Eh
Sum of electronic and zero-point Energies -1452.363161 Eh
Sum of electronic and thermal Energies -1452.347510 Eh
Sum of electronic and thermal Enthalpies -1452.346565 Eh
Sum of electronic and thermal Free Energies -1452.408967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3503 -3.9133 1.4395 4.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4867 -116.2678 -106.5193 5.1070 0.3017 5.4543

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