GENERAL INFO

Title: 000193658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1179.63135617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 -0.3141 -0.5545 1.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0696 -107.5520 -98.5916 -3.2739 -1.6028 -4.2166

JOB |

Energies

Energy Value Units
SCF Done: -1179.63136982 Eh
Zero-point correction 0.226899 Eh
Thermal correction to Energy 0.244355 Eh
Thermal correction to Enthalpy 0.245299 Eh
Thermal correction to Gibbs Free Energy 0.177957 Eh
Sum of electronic and zero-point Energies -1179.404471 Eh
Sum of electronic and thermal Energies -1179.387015 Eh
Sum of electronic and thermal Enthalpies -1179.386071 Eh
Sum of electronic and thermal Free Energies -1179.453413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1359 0.3261 0.7106 1.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2448 -97.2915 -109.2486 0.4667 0.4854 2.2093

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