GENERAL INFO

Title: 000158724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 3 O 2 P 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: -2809.30361642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8760 0.8091 3.0358 4.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7341 -141.0414 -159.3871 5.8654 0.3722 7.3828

JOB |

Energies

Energy Value Units
SCF Done: -2809.30356429 Eh
Zero-point correction 0.224946 Eh
Thermal correction to Energy 0.247289 Eh
Thermal correction to Enthalpy 0.248233 Eh
Thermal correction to Gibbs Free Energy 0.167582 Eh
Sum of electronic and zero-point Energies -2809.078618 Eh
Sum of electronic and thermal Energies -2809.056275 Eh
Sum of electronic and thermal Enthalpies -2809.055331 Eh
Sum of electronic and thermal Free Energies -2809.135982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8583 -1.2201 -1.3284 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8704 -142.2082 -157.1233 3.9684 0.7365 -9.8068

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