GENERAL INFO

Title: 000044133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 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: -1608.36024565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 -0.8483 0.0340 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4284 -127.3166 -141.1237 7.3339 -5.7011 -1.6504

JOB |

Energies

Energy Value Units
SCF Done: -1608.36027722 Eh
Zero-point correction 0.308656 Eh
Thermal correction to Energy 0.328433 Eh
Thermal correction to Enthalpy 0.329377 Eh
Thermal correction to Gibbs Free Energy 0.258660 Eh
Sum of electronic and zero-point Energies -1608.051621 Eh
Sum of electronic and thermal Energies -1608.031844 Eh
Sum of electronic and thermal Enthalpies -1608.030900 Eh
Sum of electronic and thermal Free Energies -1608.101618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3733 0.6451 -0.2403 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7799 -125.8014 -140.8268 6.9056 4.3450 -0.9056

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