GENERAL INFO

Title: 000105531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5 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: -1255.81363903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5338 3.1203 -3.0858 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9346 -100.3190 -126.0156 28.4112 -14.8897 -7.0059

JOB |

Energies

Energy Value Units
SCF Done: -1255.81354567 Eh
Zero-point correction 0.250657 Eh
Thermal correction to Energy 0.270339 Eh
Thermal correction to Enthalpy 0.271284 Eh
Thermal correction to Gibbs Free Energy 0.200993 Eh
Sum of electronic and zero-point Energies -1255.562889 Eh
Sum of electronic and thermal Energies -1255.543206 Eh
Sum of electronic and thermal Enthalpies -1255.542262 Eh
Sum of electronic and thermal Free Energies -1255.612553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3572 3.4607 -2.8545 5.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4517 -105.1221 -124.8407 29.5963 -13.9336 -6.6249

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