GENERAL INFO

Title: 000287731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4S
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: -1102.24451504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4336 -5.8512 1.5940 9.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1479 -93.7064 -92.6452 -1.0372 1.0720 -2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1102.24446507 Eh
Zero-point correction 0.189876 Eh
Thermal correction to Energy 0.205463 Eh
Thermal correction to Enthalpy 0.206407 Eh
Thermal correction to Gibbs Free Energy 0.146015 Eh
Sum of electronic and zero-point Energies -1102.054589 Eh
Sum of electronic and thermal Energies -1102.039002 Eh
Sum of electronic and thermal Enthalpies -1102.038058 Eh
Sum of electronic and thermal Free Energies -1102.098450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8104 5.5361 0.6179 9.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4313 -91.8223 -93.4406 -4.1320 -1.0513 2.2043

Report data Creative Commons License
This HTML file Creative Commons License