GENERAL INFO

Title: 000257096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.96191534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 -3.5799 -1.1508 3.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4866 -130.9112 -116.7936 -13.8135 -7.2552 -4.0467

JOB |

Energies

Energy Value Units
SCF Done: -1257.96199072 Eh
Zero-point correction 0.282341 Eh
Thermal correction to Energy 0.301665 Eh
Thermal correction to Enthalpy 0.302609 Eh
Thermal correction to Gibbs Free Energy 0.231870 Eh
Sum of electronic and zero-point Energies -1257.679650 Eh
Sum of electronic and thermal Energies -1257.660326 Eh
Sum of electronic and thermal Enthalpies -1257.659382 Eh
Sum of electronic and thermal Free Energies -1257.730121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9674 -3.7743 -0.5315 3.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4360 -132.5802 -116.2730 13.8544 -1.3719 -3.4602

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