GENERAL INFO

Title: 000263443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNS
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: -1491.84447535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4218 0.9595 -0.7306 1.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5555 -128.2416 -120.3820 5.4207 0.4113 3.5591

JOB |

Energies

Energy Value Units
SCF Done: -1491.84435363 Eh
Zero-point correction 0.248858 Eh
Thermal correction to Energy 0.264832 Eh
Thermal correction to Enthalpy 0.265776 Eh
Thermal correction to Gibbs Free Energy 0.204421 Eh
Sum of electronic and zero-point Energies -1491.595496 Eh
Sum of electronic and thermal Energies -1491.579522 Eh
Sum of electronic and thermal Enthalpies -1491.578578 Eh
Sum of electronic and thermal Free Energies -1491.639933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 0.2666 -0.7404 1.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5561 -110.4900 -120.3263 8.9255 -2.4248 2.1571

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