GENERAL INFO

Title: 000103613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1502.67119558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 7.6534 -0.7406 7.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7366 -155.9814 -152.7868 8.3250 -5.8008 -6.0530

JOB |

Energies

Energy Value Units
SCF Done: -1502.67104164 Eh
Zero-point correction 0.317684 Eh
Thermal correction to Energy 0.340911 Eh
Thermal correction to Enthalpy 0.341855 Eh
Thermal correction to Gibbs Free Energy 0.261859 Eh
Sum of electronic and zero-point Energies -1502.353357 Eh
Sum of electronic and thermal Energies -1502.330131 Eh
Sum of electronic and thermal Enthalpies -1502.329187 Eh
Sum of electronic and thermal Free Energies -1502.409182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3530 7.4561 -1.3897 7.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9449 -159.1325 -153.6002 4.3202 1.4242 -1.7065

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