GENERAL INFO

Title: 000100740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 3 O 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: -1595.96558487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 -5.1654 0.7517 5.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6154 -125.8669 -99.0956 19.0032 -5.7955 1.3307

JOB |

Energies

Energy Value Units
SCF Done: -1595.96558925 Eh
Zero-point correction 0.203632 Eh
Thermal correction to Energy 0.221023 Eh
Thermal correction to Enthalpy 0.221968 Eh
Thermal correction to Gibbs Free Energy 0.155360 Eh
Sum of electronic and zero-point Energies -1595.761957 Eh
Sum of electronic and thermal Energies -1595.744566 Eh
Sum of electronic and thermal Enthalpies -1595.743622 Eh
Sum of electronic and thermal Free Energies -1595.810230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0745 -5.2527 0.5589 5.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0966 -123.3775 -99.1549 19.3140 -5.8624 0.2126

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