GENERAL INFO

Title: 000196414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 6 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: -1424.48146407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4753 3.3009 -1.0548 4.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1786 -109.4064 -134.0100 -5.5878 -6.6222 -4.9552

JOB |

Energies

Energy Value Units
SCF Done: -1424.48127342 Eh
Zero-point correction 0.278542 Eh
Thermal correction to Energy 0.300179 Eh
Thermal correction to Enthalpy 0.301123 Eh
Thermal correction to Gibbs Free Energy 0.227533 Eh
Sum of electronic and zero-point Energies -1424.202731 Eh
Sum of electronic and thermal Energies -1424.181095 Eh
Sum of electronic and thermal Enthalpies -1424.180150 Eh
Sum of electronic and thermal Free Energies -1424.253741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4301 -1.7157 -1.2281 4.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9509 -110.7322 -133.6857 6.1163 8.0301 3.9236

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