GENERAL INFO

Title: 000274909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4S
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: -1180.66596037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 -2.6050 -3.2597 4.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9002 -110.8503 -111.1598 2.3975 3.8634 -7.2664

JOB |

Energies

Energy Value Units
SCF Done: -1180.66596730 Eh
Zero-point correction 0.244237 Eh
Thermal correction to Energy 0.262271 Eh
Thermal correction to Enthalpy 0.263215 Eh
Thermal correction to Gibbs Free Energy 0.198016 Eh
Sum of electronic and zero-point Energies -1180.421730 Eh
Sum of electronic and thermal Energies -1180.403696 Eh
Sum of electronic and thermal Enthalpies -1180.402752 Eh
Sum of electronic and thermal Free Energies -1180.467951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 -2.8531 3.0593 4.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6318 -111.2833 -110.3738 -2.3152 2.9127 6.9730

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