GENERAL INFO

Title: 000012933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 3 O 4 S 2
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: -2225.76758648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6764 4.4684 2.3400 6.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8848 -162.4723 -159.9838 19.4556 5.9491 -2.7966

JOB |

Energies

Energy Value Units
SCF Done: -2225.76757971 Eh
Zero-point correction 0.303321 Eh
Thermal correction to Energy 0.327600 Eh
Thermal correction to Enthalpy 0.328544 Eh
Thermal correction to Gibbs Free Energy 0.245538 Eh
Sum of electronic and zero-point Energies -2225.464259 Eh
Sum of electronic and thermal Energies -2225.439980 Eh
Sum of electronic and thermal Enthalpies -2225.439036 Eh
Sum of electronic and thermal Free Energies -2225.522042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5380 4.4583 -2.6157 6.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9419 -161.1836 -160.5402 -20.1711 8.2164 2.9782

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