GENERAL INFO

Title: 000017931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 S 1
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: -1583.97391435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0567 -3.7247 -1.6317 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4011 -151.9095 -125.9483 12.8801 3.4726 3.8873

JOB |

Energies

Energy Value Units
SCF Done: -1583.97392816 Eh
Zero-point correction 0.248597 Eh
Thermal correction to Energy 0.265691 Eh
Thermal correction to Enthalpy 0.266635 Eh
Thermal correction to Gibbs Free Energy 0.202805 Eh
Sum of electronic and zero-point Energies -1583.725331 Eh
Sum of electronic and thermal Energies -1583.708237 Eh
Sum of electronic and thermal Enthalpies -1583.707293 Eh
Sum of electronic and thermal Free Energies -1583.771123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9373 3.1177 1.7509 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6464 -132.5314 -125.6103 -22.0605 -1.4539 4.4016

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