GENERAL INFO

Title: 000095971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 3 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: -1541.61138258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9374 3.6069 1.1818 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3096 -120.9384 -109.6685 6.6511 12.5850 3.7446

JOB |

Energies

Energy Value Units
SCF Done: -1541.61133872 Eh
Zero-point correction 0.190572 Eh
Thermal correction to Energy 0.208587 Eh
Thermal correction to Enthalpy 0.209531 Eh
Thermal correction to Gibbs Free Energy 0.140875 Eh
Sum of electronic and zero-point Energies -1541.420767 Eh
Sum of electronic and thermal Energies -1541.402752 Eh
Sum of electronic and thermal Enthalpies -1541.401807 Eh
Sum of electronic and thermal Free Energies -1541.470463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 3.9801 1.2477 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2847 -119.9603 -118.7893 -0.7644 0.8197 -3.9898

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