GENERAL INFO

Title: 000003639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1991.38402490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6659 -8.3907 -4.7486 9.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8692 -124.1879 -126.5607 20.7826 -7.2644 -3.5810

JOB |

Energies

Energy Value Units
SCF Done: -1991.38399317 Eh
Zero-point correction 0.158137 Eh
Thermal correction to Energy 0.176043 Eh
Thermal correction to Enthalpy 0.176987 Eh
Thermal correction to Gibbs Free Energy 0.112154 Eh
Sum of electronic and zero-point Energies -1991.225856 Eh
Sum of electronic and thermal Energies -1991.207950 Eh
Sum of electronic and thermal Enthalpies -1991.207006 Eh
Sum of electronic and thermal Free Energies -1991.271840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8983 8.7375 -4.3096 9.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0788 -121.1206 -127.2489 21.8977 7.4479 2.9038

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