GENERAL INFO

Title: 000067136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1953.35344869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5658 -4.6880 0.2176 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7224 -113.6500 -116.2734 5.1580 -25.1913 3.5158

JOB |

Energies

Energy Value Units
SCF Done: -1953.35344065 Eh
Zero-point correction 0.150946 Eh
Thermal correction to Energy 0.169237 Eh
Thermal correction to Enthalpy 0.170182 Eh
Thermal correction to Gibbs Free Energy 0.104515 Eh
Sum of electronic and zero-point Energies -1953.202495 Eh
Sum of electronic and thermal Energies -1953.184203 Eh
Sum of electronic and thermal Enthalpies -1953.183259 Eh
Sum of electronic and thermal Free Energies -1953.248925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3588 4.7508 0.2430 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4293 -112.4106 -119.9125 4.7635 25.2317 -2.4407

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