GENERAL INFO

Title: 000035262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24576
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: -2346.91375218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4505 1.4686 1.2101 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8046 -135.8517 -129.6832 3.6074 -4.5879 -3.8128

JOB |

Energies

Energy Value Units
SCF Done: -2346.91364061 Eh
Zero-point correction 0.217266 Eh
Thermal correction to Energy 0.236195 Eh
Thermal correction to Enthalpy 0.237139 Eh
Thermal correction to Gibbs Free Energy 0.168091 Eh
Sum of electronic and zero-point Energies -2346.696375 Eh
Sum of electronic and thermal Energies -2346.677446 Eh
Sum of electronic and thermal Enthalpies -2346.676502 Eh
Sum of electronic and thermal Free Energies -2346.745550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3359 2.0265 -0.2457 3.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6177 -136.7897 -129.1354 1.6815 -3.1006 -0.2129

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