GENERAL INFO

Title: 000283960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3S
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: -1159.57073393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5509 -5.1718 2.7110 6.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9033 -99.6276 -120.5407 -23.0953 3.3262 2.9907

JOB |

Energies

Energy Value Units
SCF Done: -1159.57075196 Eh
Zero-point correction 0.233391 Eh
Thermal correction to Energy 0.252021 Eh
Thermal correction to Enthalpy 0.252965 Eh
Thermal correction to Gibbs Free Energy 0.185142 Eh
Sum of electronic and zero-point Energies -1159.337361 Eh
Sum of electronic and thermal Energies -1159.318731 Eh
Sum of electronic and thermal Enthalpies -1159.317787 Eh
Sum of electronic and thermal Free Energies -1159.385610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 3.1649 -4.4793 6.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3156 -106.4096 -122.3791 12.9234 -6.2824 -2.3992

Report data Creative Commons License
This HTML file Creative Commons License