GENERAL INFO

Title: 000266121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO5S
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: -1749.54780208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7357 1.2982 3.8656 4.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0145 -133.9422 -132.3063 18.8905 4.0913 7.5433

JOB |

Energies

Energy Value Units
SCF Done: -1749.54782066 Eh
Zero-point correction 0.178569 Eh
Thermal correction to Energy 0.197497 Eh
Thermal correction to Enthalpy 0.198442 Eh
Thermal correction to Gibbs Free Energy 0.125643 Eh
Sum of electronic and zero-point Energies -1749.369252 Eh
Sum of electronic and thermal Energies -1749.350323 Eh
Sum of electronic and thermal Enthalpies -1749.349379 Eh
Sum of electronic and thermal Free Energies -1749.422178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7608 -2.9083 -2.8346 4.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1087 -127.5282 -138.2602 -18.3032 6.2548 4.8384

Report data Creative Commons License
This HTML file Creative Commons License