GENERAL INFO

Title: 000282566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClOS
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: -1510.47566539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 3.2983 -0.2638 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8307 -107.1269 -125.3527 11.0458 -2.0086 -3.1198

JOB |

Energies

Energy Value Units
SCF Done: -1510.47568775 Eh
Zero-point correction 0.213018 Eh
Thermal correction to Energy 0.227584 Eh
Thermal correction to Enthalpy 0.228528 Eh
Thermal correction to Gibbs Free Energy 0.169448 Eh
Sum of electronic and zero-point Energies -1510.262670 Eh
Sum of electronic and thermal Energies -1510.248104 Eh
Sum of electronic and thermal Enthalpies -1510.247160 Eh
Sum of electronic and thermal Free Energies -1510.306240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3458 3.1806 0.0172 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4304 -102.5811 -125.8489 -8.0313 -0.0172 0.0093

Report data Creative Commons License
This HTML file Creative Commons License