GENERAL INFO

Title: 000286819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4S
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: -1753.01859342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 -3.0544 -1.7426 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4310 -141.5770 -130.0848 -30.4271 13.1876 -7.6889

JOB |

Energies

Energy Value Units
SCF Done: -1753.01860512 Eh
Zero-point correction 0.231060 Eh
Thermal correction to Energy 0.251120 Eh
Thermal correction to Enthalpy 0.252064 Eh
Thermal correction to Gibbs Free Energy 0.178248 Eh
Sum of electronic and zero-point Energies -1752.787545 Eh
Sum of electronic and thermal Energies -1752.767485 Eh
Sum of electronic and thermal Enthalpies -1752.766541 Eh
Sum of electronic and thermal Free Energies -1752.840357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7664 1.4218 -3.1589 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6083 -140.8741 -140.3506 -30.6314 3.6608 8.6012

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