GENERAL INFO

Title: 000233113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4S
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: -1177.24079560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8291 -1.7819 1.7173 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6712 -106.4983 -108.0211 -5.8965 15.6758 0.5823

JOB |

Energies

Energy Value Units
SCF Done: -1177.24082951 Eh
Zero-point correction 0.182192 Eh
Thermal correction to Energy 0.198042 Eh
Thermal correction to Enthalpy 0.198986 Eh
Thermal correction to Gibbs Free Energy 0.137527 Eh
Sum of electronic and zero-point Energies -1177.058638 Eh
Sum of electronic and thermal Energies -1177.042787 Eh
Sum of electronic and thermal Enthalpies -1177.041843 Eh
Sum of electronic and thermal Free Energies -1177.103302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8181 -2.2236 1.1346 5.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7879 -104.9034 -108.2576 15.6712 -6.3752 2.2873

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