GENERAL INFO

Title: 000108153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 O 5 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: -1883.55978669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 1.4772 -1.1947 2.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8406 -131.8741 -149.6972 17.3912 -7.5936 -0.1417

JOB |

Energies

Energy Value Units
SCF Done: -1883.55981547 Eh
Zero-point correction 0.251430 Eh
Thermal correction to Energy 0.275234 Eh
Thermal correction to Enthalpy 0.276178 Eh
Thermal correction to Gibbs Free Energy 0.195264 Eh
Sum of electronic and zero-point Energies -1883.308385 Eh
Sum of electronic and thermal Energies -1883.284582 Eh
Sum of electronic and thermal Enthalpies -1883.283637 Eh
Sum of electronic and thermal Free Energies -1883.364551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1750 -1.3768 -1.2853 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3107 -130.1333 -150.6161 16.2492 8.5395 1.8890

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