GENERAL INFO

Title: 000078905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 3 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: -988.965396118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 -1.0471 -4.5095 7.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0258 -83.3859 -91.9799 11.7180 -5.7636 -8.2794

JOB |

Energies

Energy Value Units
SCF Done: -988.965386040 Eh
Zero-point correction 0.182110 Eh
Thermal correction to Energy 0.195696 Eh
Thermal correction to Enthalpy 0.196640 Eh
Thermal correction to Gibbs Free Energy 0.141353 Eh
Sum of electronic and zero-point Energies -988.783277 Eh
Sum of electronic and thermal Energies -988.769690 Eh
Sum of electronic and thermal Enthalpies -988.768746 Eh
Sum of electronic and thermal Free Energies -988.824033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6606 1.7457 4.0410 7.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8471 -87.4115 -87.7211 -10.6155 6.9589 -9.1916

Report data Creative Commons License
This HTML file Creative Commons License