GENERAL INFO

Title: 000196070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 8 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: -1636.01100991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 1.5314 0.8612 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3123 -158.7498 -157.8507 1.4871 26.3823 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -1636.01094814 Eh
Zero-point correction 0.331628 Eh
Thermal correction to Energy 0.357148 Eh
Thermal correction to Enthalpy 0.358092 Eh
Thermal correction to Gibbs Free Energy 0.274287 Eh
Sum of electronic and zero-point Energies -1635.679320 Eh
Sum of electronic and thermal Energies -1635.653800 Eh
Sum of electronic and thermal Enthalpies -1635.652856 Eh
Sum of electronic and thermal Free Energies -1635.736661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8466 0.1405 1.7173 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4058 -159.5714 -156.2172 -24.8711 -11.3033 2.6742

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