GENERAL INFO

Title: 000107602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1577.79821218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 -0.4878 4.6636 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7554 -178.9743 -158.9825 -1.1384 10.9898 -2.7696

JOB |

Energies

Energy Value Units
SCF Done: -1577.79820919 Eh
Zero-point correction 0.322252 Eh
Thermal correction to Energy 0.347295 Eh
Thermal correction to Enthalpy 0.348239 Eh
Thermal correction to Gibbs Free Energy 0.263568 Eh
Sum of electronic and zero-point Energies -1577.475957 Eh
Sum of electronic and thermal Energies -1577.450914 Eh
Sum of electronic and thermal Enthalpies -1577.449970 Eh
Sum of electronic and thermal Free Energies -1577.534641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4356 -4.2227 -2.0673 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4896 -162.6350 -173.5005 -9.9098 -5.8686 10.0320

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