GENERAL INFO

Title: 000035268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4 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: -2307.66809150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -2.6154 0.0567 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1506 -115.5198 -123.5842 15.4879 2.6578 7.3089

JOB |

Energies

Energy Value Units
SCF Done: -2307.66801207 Eh
Zero-point correction 0.190667 Eh
Thermal correction to Energy 0.208585 Eh
Thermal correction to Enthalpy 0.209529 Eh
Thermal correction to Gibbs Free Energy 0.141568 Eh
Sum of electronic and zero-point Energies -2307.477345 Eh
Sum of electronic and thermal Energies -2307.459427 Eh
Sum of electronic and thermal Enthalpies -2307.458483 Eh
Sum of electronic and thermal Free Energies -2307.526444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4563 2.4750 -0.7148 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9516 -111.5269 -121.1986 15.6556 -4.3821 -6.9364

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