GENERAL INFO

Title: 000210607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4S
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: -1140.20315093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2774 -7.8186 -1.2464 8.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0447 -112.7270 -111.0060 10.0794 2.0180 -2.2229

JOB |

Energies

Energy Value Units
SCF Done: -1140.20316082 Eh
Zero-point correction 0.197273 Eh
Thermal correction to Energy 0.213114 Eh
Thermal correction to Enthalpy 0.214058 Eh
Thermal correction to Gibbs Free Energy 0.152641 Eh
Sum of electronic and zero-point Energies -1140.005888 Eh
Sum of electronic and thermal Energies -1139.990047 Eh
Sum of electronic and thermal Enthalpies -1139.989103 Eh
Sum of electronic and thermal Free Energies -1140.050519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 7.5498 -0.2820 8.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8999 -106.4323 -110.2419 -13.5629 -0.4264 -1.6096

Report data Creative Commons License
This HTML file Creative Commons License