GENERAL INFO

Title: 000286489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO2S
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: -1411.40951301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7897 -0.4128 0.3762 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3369 -96.7747 -94.8793 8.2546 6.3939 0.0790

JOB |

Energies

Energy Value Units
SCF Done: -1411.40956367 Eh
Zero-point correction 0.175836 Eh
Thermal correction to Energy 0.190398 Eh
Thermal correction to Enthalpy 0.191342 Eh
Thermal correction to Gibbs Free Energy 0.132419 Eh
Sum of electronic and zero-point Energies -1411.233728 Eh
Sum of electronic and thermal Energies -1411.219166 Eh
Sum of electronic and thermal Enthalpies -1411.218222 Eh
Sum of electronic and thermal Free Energies -1411.277145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7591 -0.5279 0.5118 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0717 -92.6734 -96.0572 11.0339 -1.8915 0.8127

Report data Creative Commons License
This HTML file Creative Commons License