GENERAL INFO

Title: 000257552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6S
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: -1290.51789464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5212 -0.1367 -4.7344 4.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5148 -93.0237 -113.3680 2.4637 19.3193 -1.0181

JOB |

Energies

Energy Value Units
SCF Done: -1290.51790779 Eh
Zero-point correction 0.202642 Eh
Thermal correction to Energy 0.221679 Eh
Thermal correction to Enthalpy 0.222623 Eh
Thermal correction to Gibbs Free Energy 0.153904 Eh
Sum of electronic and zero-point Energies -1290.315265 Eh
Sum of electronic and thermal Energies -1290.296229 Eh
Sum of electronic and thermal Enthalpies -1290.295285 Eh
Sum of electronic and thermal Free Energies -1290.364004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 0.0522 4.7474 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4341 -92.9003 -114.2843 -0.3867 -18.9791 -0.0469

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