GENERAL INFO

Title: 000097449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 3 O 2 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: -1520.58679484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9195 -6.3844 2.6566 7.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4985 -105.2260 -104.6734 -13.6226 18.8171 9.1819

JOB |

Energies

Energy Value Units
SCF Done: -1520.58682472 Eh
Zero-point correction 0.182437 Eh
Thermal correction to Energy 0.199658 Eh
Thermal correction to Enthalpy 0.200602 Eh
Thermal correction to Gibbs Free Energy 0.134977 Eh
Sum of electronic and zero-point Energies -1520.404388 Eh
Sum of electronic and thermal Energies -1520.387166 Eh
Sum of electronic and thermal Enthalpies -1520.386222 Eh
Sum of electronic and thermal Free Energies -1520.451848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9202 4.8944 4.8840 7.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2939 -98.2518 -112.6282 -7.0486 -24.6495 -6.3789

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