GENERAL INFO

Title: 000257468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161827
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: -1140.18798753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4631 0.7075 3.7649 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1895 -102.7416 -102.5453 -9.0236 6.4993 1.3571

JOB |

Energies

Energy Value Units
SCF Done: -1140.18799490 Eh
Zero-point correction 0.194896 Eh
Thermal correction to Energy 0.211551 Eh
Thermal correction to Enthalpy 0.212496 Eh
Thermal correction to Gibbs Free Energy 0.148275 Eh
Sum of electronic and zero-point Energies -1139.993099 Eh
Sum of electronic and thermal Energies -1139.976444 Eh
Sum of electronic and thermal Enthalpies -1139.975499 Eh
Sum of electronic and thermal Free Energies -1140.039720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3629 1.1535 3.7184 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1794 -103.0216 -104.5417 -6.6265 6.6719 2.3897

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