GENERAL INFO

Title: 000125003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77019
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: -1141.52149500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8626 4.1363 1.1999 4.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5693 -108.6210 -106.7965 11.2142 7.7945 0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1141.52149712 Eh
Zero-point correction 0.218657 Eh
Thermal correction to Energy 0.235869 Eh
Thermal correction to Enthalpy 0.236813 Eh
Thermal correction to Gibbs Free Energy 0.172458 Eh
Sum of electronic and zero-point Energies -1141.302840 Eh
Sum of electronic and thermal Energies -1141.285628 Eh
Sum of electronic and thermal Enthalpies -1141.284684 Eh
Sum of electronic and thermal Free Energies -1141.349039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 4.0959 1.2788 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3533 -110.7080 -106.0999 9.8718 9.1701 1.0019

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