GENERAL INFO

Title: 000265567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4S
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: -1255.71678652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2969 -0.3500 -1.3070 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4931 -124.6651 -124.0532 -6.0613 -8.2128 -1.5784

JOB |

Energies

Energy Value Units
SCF Done: -1255.71682655 Eh
Zero-point correction 0.236980 Eh
Thermal correction to Energy 0.255116 Eh
Thermal correction to Enthalpy 0.256060 Eh
Thermal correction to Gibbs Free Energy 0.186617 Eh
Sum of electronic and zero-point Energies -1255.479847 Eh
Sum of electronic and thermal Energies -1255.461710 Eh
Sum of electronic and thermal Enthalpies -1255.460766 Eh
Sum of electronic and thermal Free Energies -1255.530209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 -0.5589 1.1592 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9642 -124.3786 -124.3682 8.9550 -5.8936 1.6084

Report data Creative Commons License
This HTML file Creative Commons License