GENERAL INFO

Title: 000035261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -2346.91242343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1590 1.8302 1.0628 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3216 -136.5964 -128.2832 -0.2624 6.5301 -2.1148

JOB |

Energies

Energy Value Units
SCF Done: -2346.91238345 Eh
Zero-point correction 0.217911 Eh
Thermal correction to Energy 0.236825 Eh
Thermal correction to Enthalpy 0.237769 Eh
Thermal correction to Gibbs Free Energy 0.168239 Eh
Sum of electronic and zero-point Energies -2346.694473 Eh
Sum of electronic and thermal Energies -2346.675559 Eh
Sum of electronic and thermal Enthalpies -2346.674614 Eh
Sum of electronic and thermal Free Energies -2346.744145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9551 -2.3008 0.1557 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5916 -134.9555 -128.9511 5.6741 -4.5208 -1.7131

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