GENERAL INFO

Title: 000285309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNS
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: -1451.40307397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2597 2.3384 -0.0003 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2856 -110.6686 -109.0241 6.3338 -0.0011 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1451.40305107 Eh
Zero-point correction 0.196407 Eh
Thermal correction to Energy 0.210307 Eh
Thermal correction to Enthalpy 0.211251 Eh
Thermal correction to Gibbs Free Energy 0.154792 Eh
Sum of electronic and zero-point Energies -1451.206644 Eh
Sum of electronic and thermal Energies -1451.192744 Eh
Sum of electronic and thermal Enthalpies -1451.191800 Eh
Sum of electronic and thermal Free Energies -1451.248259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 2.2976 0.0003 2.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3055 -108.8153 -109.0230 -6.0070 -0.0004 0.0058

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