GENERAL INFO

Title: 000254121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4S
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: -1178.28141736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2532 -2.5104 -5.4622 6.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4848 -118.2917 -110.7168 -9.1325 -5.8934 -0.5388

JOB |

Energies

Energy Value Units
SCF Done: -1178.28149583 Eh
Zero-point correction 0.201297 Eh
Thermal correction to Energy 0.218342 Eh
Thermal correction to Enthalpy 0.219286 Eh
Thermal correction to Gibbs Free Energy 0.154098 Eh
Sum of electronic and zero-point Energies -1178.080199 Eh
Sum of electronic and thermal Energies -1178.063154 Eh
Sum of electronic and thermal Enthalpies -1178.062210 Eh
Sum of electronic and thermal Free Energies -1178.127398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2757 4.8955 -3.4671 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9163 -115.1291 -112.4106 -11.7175 -1.4993 -2.7992

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