GENERAL INFO

Title: 000237062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNS
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: -1527.52679917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8920 -1.6842 0.0001 2.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9593 -105.0207 -132.5169 2.6129 0.0031 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1527.52682409 Eh
Zero-point correction 0.211157 Eh
Thermal correction to Energy 0.225057 Eh
Thermal correction to Enthalpy 0.226001 Eh
Thermal correction to Gibbs Free Energy 0.170570 Eh
Sum of electronic and zero-point Energies -1527.315667 Eh
Sum of electronic and thermal Energies -1527.301767 Eh
Sum of electronic and thermal Enthalpies -1527.300823 Eh
Sum of electronic and thermal Free Energies -1527.356254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8474 1.7332 -0.0001 2.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5077 -104.6952 -132.5171 -2.9320 -0.0033 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License