GENERAL INFO

Title: 000226813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O2S
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: -1349.94748857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 -1.6712 -3.5218 4.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8224 -79.9569 -92.1115 6.2643 11.8246 1.1383

JOB |

Energies

Energy Value Units
SCF Done: -1349.94748382 Eh
Zero-point correction 0.127386 Eh
Thermal correction to Energy 0.140618 Eh
Thermal correction to Enthalpy 0.141563 Eh
Thermal correction to Gibbs Free Energy 0.085179 Eh
Sum of electronic and zero-point Energies -1349.820098 Eh
Sum of electronic and thermal Energies -1349.806865 Eh
Sum of electronic and thermal Enthalpies -1349.805921 Eh
Sum of electronic and thermal Free Energies -1349.862305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 -3.1317 2.2675 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0792 -79.6840 -92.7962 -11.2250 6.3824 5.1026

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