GENERAL INFO

Title: 000052062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 3 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: -2020.11235435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8950 1.5738 0.0003 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7985 -125.0621 -142.7412 -2.5072 -0.0005 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2020.11235764 Eh
Zero-point correction 0.197199 Eh
Thermal correction to Energy 0.214646 Eh
Thermal correction to Enthalpy 0.215590 Eh
Thermal correction to Gibbs Free Energy 0.148865 Eh
Sum of electronic and zero-point Energies -2019.915158 Eh
Sum of electronic and thermal Energies -2019.897712 Eh
Sum of electronic and thermal Enthalpies -2019.896768 Eh
Sum of electronic and thermal Free Energies -2019.963493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 1.4978 0.0001 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1690 -125.3965 -142.7415 1.9584 0.0004 0.0003

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