GENERAL INFO

Title: 000184585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 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: -2095.30036431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1380 4.5169 0.0035 6.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7498 -143.7552 -147.8080 -9.4390 -0.0043 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -2095.30038383 Eh
Zero-point correction 0.202165 Eh
Thermal correction to Energy 0.219967 Eh
Thermal correction to Enthalpy 0.220911 Eh
Thermal correction to Gibbs Free Energy 0.154112 Eh
Sum of electronic and zero-point Energies -2095.098218 Eh
Sum of electronic and thermal Energies -2095.080417 Eh
Sum of electronic and thermal Enthalpies -2095.079473 Eh
Sum of electronic and thermal Free Energies -2095.146272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2052 4.4545 0.0062 6.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9954 -144.1045 -147.8082 -9.7139 -0.0090 0.0245

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