GENERAL INFO

Title: 000279298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNS
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: -1489.44501685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8017 -1.9031 0.7255 2.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7457 -113.6351 -124.1363 5.8762 -1.7091 -4.4685

JOB |

Energies

Energy Value Units
SCF Done: -1489.44504649 Eh
Zero-point correction 0.202829 Eh
Thermal correction to Energy 0.217806 Eh
Thermal correction to Enthalpy 0.218751 Eh
Thermal correction to Gibbs Free Energy 0.158118 Eh
Sum of electronic and zero-point Energies -1489.242217 Eh
Sum of electronic and thermal Energies -1489.227240 Eh
Sum of electronic and thermal Enthalpies -1489.226296 Eh
Sum of electronic and thermal Free Energies -1489.286928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 -2.1019 0.0096 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2112 -110.3831 -125.7848 -8.3606 0.0547 0.0481

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