GENERAL INFO

Title: 000210381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 4 S 2
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: -1693.98911271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0233 -2.6338 -2.1800 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9375 -138.1338 -129.9127 -2.7699 -2.6557 13.3296

JOB |

Energies

Energy Value Units
SCF Done: -1693.98903859 Eh
Zero-point correction 0.287537 Eh
Thermal correction to Energy 0.310042 Eh
Thermal correction to Enthalpy 0.310986 Eh
Thermal correction to Gibbs Free Energy 0.230267 Eh
Sum of electronic and zero-point Energies -1693.701502 Eh
Sum of electronic and thermal Energies -1693.678997 Eh
Sum of electronic and thermal Enthalpies -1693.678052 Eh
Sum of electronic and thermal Free Energies -1693.758772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4564 -2.9694 -0.2602 4.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1186 -118.9064 -147.4037 -3.0422 0.2939 -3.6591

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