GENERAL INFO

Title: 000184551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 3 N 3 O 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: -2554.67514712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9377 3.1816 0.0003 5.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0840 -161.5577 -159.2962 1.3393 0.0026 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -2554.67514595 Eh
Zero-point correction 0.192453 Eh
Thermal correction to Energy 0.211578 Eh
Thermal correction to Enthalpy 0.212522 Eh
Thermal correction to Gibbs Free Energy 0.142417 Eh
Sum of electronic and zero-point Energies -2554.482693 Eh
Sum of electronic and thermal Energies -2554.463568 Eh
Sum of electronic and thermal Enthalpies -2554.462624 Eh
Sum of electronic and thermal Free Energies -2554.532728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8776 3.2732 -0.0003 5.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5724 -162.6704 -159.2960 -1.4134 0.0026 -0.0050

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