GENERAL INFO

Title: 000230694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO5S
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: -1828.02822892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5640 -1.3037 -8.6211 9.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1070 -141.0740 -148.1397 -10.2254 -11.7038 -4.7578

JOB |

Energies

Energy Value Units
SCF Done: -1828.02813240 Eh
Zero-point correction 0.233671 Eh
Thermal correction to Energy 0.254979 Eh
Thermal correction to Enthalpy 0.255923 Eh
Thermal correction to Gibbs Free Energy 0.182511 Eh
Sum of electronic and zero-point Energies -1827.794461 Eh
Sum of electronic and thermal Energies -1827.773153 Eh
Sum of electronic and thermal Enthalpies -1827.772209 Eh
Sum of electronic and thermal Free Energies -1827.845622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3998 0.9338 -8.7163 9.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8820 -138.9658 -148.4219 -12.7797 11.6176 5.0179

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