GENERAL INFO

Title: 000256851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6S
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: -1407.04765906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6781 -3.6436 1.7922 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7638 -143.3068 -125.6760 -8.7924 -5.0054 -0.0635

JOB |

Energies

Energy Value Units
SCF Done: -1407.04765512 Eh
Zero-point correction 0.267961 Eh
Thermal correction to Energy 0.287997 Eh
Thermal correction to Enthalpy 0.288942 Eh
Thermal correction to Gibbs Free Energy 0.218265 Eh
Sum of electronic and zero-point Energies -1406.779695 Eh
Sum of electronic and thermal Energies -1406.759658 Eh
Sum of electronic and thermal Enthalpies -1406.758714 Eh
Sum of electronic and thermal Free Energies -1406.829390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3121 -3.4415 2.5434 4.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3329 -141.7593 -126.1736 -10.2402 -2.7819 1.5134

Report data Creative Commons License
This HTML file Creative Commons License