GENERAL INFO

Title: 000067300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -1577.44915992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 3.8268 -4.7984 6.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8546 -106.3677 -109.0650 -6.1617 -15.8963 1.2438

JOB |

Energies

Energy Value Units
SCF Done: -1577.44908953 Eh
Zero-point correction 0.167012 Eh
Thermal correction to Energy 0.184050 Eh
Thermal correction to Enthalpy 0.184994 Eh
Thermal correction to Gibbs Free Energy 0.120700 Eh
Sum of electronic and zero-point Energies -1577.282077 Eh
Sum of electronic and thermal Energies -1577.265040 Eh
Sum of electronic and thermal Enthalpies -1577.264096 Eh
Sum of electronic and thermal Free Energies -1577.328389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 -3.5758 5.0457 6.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9376 -108.9926 -109.4106 9.7018 15.5620 -0.1044

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