GENERAL INFO

Title: 000002348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -2261.36431520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4523 -8.0105 -4.2827 9.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7005 -169.8323 -169.6854 1.8425 20.2435 -3.0390

JOB |

Energies

Energy Value Units
SCF Done: -2261.36431656 Eh
Zero-point correction 0.265338 Eh
Thermal correction to Energy 0.289354 Eh
Thermal correction to Enthalpy 0.290298 Eh
Thermal correction to Gibbs Free Energy 0.210103 Eh
Sum of electronic and zero-point Energies -2261.098978 Eh
Sum of electronic and thermal Energies -2261.074963 Eh
Sum of electronic and thermal Enthalpies -2261.074018 Eh
Sum of electronic and thermal Free Energies -2261.154213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3250 8.0124 -4.3788 9.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4775 -168.4181 -170.9911 -2.4967 -17.9366 3.0455

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