GENERAL INFO

Title: 000246192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClOS
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: -1474.84206767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 -2.1296 -0.6360 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0029 -103.6500 -118.5250 -2.7537 -3.6448 -1.9705

JOB |

Energies

Energy Value Units
SCF Done: -1474.84205137 Eh
Zero-point correction 0.252515 Eh
Thermal correction to Energy 0.269100 Eh
Thermal correction to Enthalpy 0.270044 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -1474.589536 Eh
Sum of electronic and thermal Energies -1474.572951 Eh
Sum of electronic and thermal Enthalpies -1474.572007 Eh
Sum of electronic and thermal Free Energies -1474.637863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3709 2.1611 -0.7243 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6902 -103.9552 -118.5233 -1.4059 2.8322 1.3588

Report data Creative Commons License
This HTML file Creative Commons License