GENERAL INFO

Title: 000033798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4 S 1
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: -1141.43220845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3960 -4.1256 4.6929 9.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6112 -110.6740 -105.8815 9.2679 9.7593 -6.4787

JOB |

Energies

Energy Value Units
SCF Done: -1141.43218586 Eh
Zero-point correction 0.219053 Eh
Thermal correction to Energy 0.236034 Eh
Thermal correction to Enthalpy 0.236978 Eh
Thermal correction to Gibbs Free Energy 0.172003 Eh
Sum of electronic and zero-point Energies -1141.213133 Eh
Sum of electronic and thermal Energies -1141.196152 Eh
Sum of electronic and thermal Enthalpies -1141.195208 Eh
Sum of electronic and thermal Free Energies -1141.260183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3397 2.9578 5.5791 9.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0689 -113.3409 -102.9440 12.3492 -5.1078 3.6376

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