GENERAL INFO

Title: 000257469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO5S
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: -1177.30175592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9499 -0.3585 4.4150 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9277 -98.8990 -103.7061 -9.3090 10.8163 -0.1543

JOB |

Energies

Energy Value Units
SCF Done: -1177.30175236 Eh
Zero-point correction 0.195154 Eh
Thermal correction to Energy 0.211542 Eh
Thermal correction to Enthalpy 0.212487 Eh
Thermal correction to Gibbs Free Energy 0.149517 Eh
Sum of electronic and zero-point Energies -1177.106598 Eh
Sum of electronic and thermal Energies -1177.090210 Eh
Sum of electronic and thermal Enthalpies -1177.089266 Eh
Sum of electronic and thermal Free Energies -1177.152235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7351 0.1954 4.6539 6.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7736 -99.5199 -105.2857 -7.6628 11.4224 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License