GENERAL INFO

Title: 000020780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 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: -1388.91906485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4050 2.7525 -0.4072 6.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6865 -95.2319 -98.2564 -4.9220 0.1601 1.2606

JOB |

Energies

Energy Value Units
SCF Done: -1388.91903164 Eh
Zero-point correction 0.208924 Eh
Thermal correction to Energy 0.224859 Eh
Thermal correction to Enthalpy 0.225803 Eh
Thermal correction to Gibbs Free Energy 0.163826 Eh
Sum of electronic and zero-point Energies -1388.710108 Eh
Sum of electronic and thermal Energies -1388.694173 Eh
Sum of electronic and thermal Enthalpies -1388.693229 Eh
Sum of electronic and thermal Free Energies -1388.755206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6771 2.0073 0.3813 6.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0745 -94.1289 -98.3558 3.4314 -0.2354 -0.4911

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