GENERAL INFO

Title: 000299043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3S
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: -1065.24509418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2564 0.7583 2.7959 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9750 -91.5697 -100.4969 9.8366 -10.5698 -0.6129

JOB |

Energies

Energy Value Units
SCF Done: -1065.24508768 Eh
Zero-point correction 0.194818 Eh
Thermal correction to Energy 0.210120 Eh
Thermal correction to Enthalpy 0.211064 Eh
Thermal correction to Gibbs Free Energy 0.150190 Eh
Sum of electronic and zero-point Energies -1065.050270 Eh
Sum of electronic and thermal Energies -1065.034968 Eh
Sum of electronic and thermal Enthalpies -1065.034024 Eh
Sum of electronic and thermal Free Energies -1065.094897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1249 1.7841 2.5128 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3422 -94.6639 -95.8063 15.3024 -0.4843 -3.7009

Report data Creative Commons License
This HTML file Creative Commons License