GENERAL INFO

Title: 000210373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 5 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: -1694.19299923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6645 2.5803 1.8613 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7990 -119.9630 -137.9104 2.1052 16.3049 3.6558

JOB |

Energies

Energy Value Units
SCF Done: -1694.19298750 Eh
Zero-point correction 0.300123 Eh
Thermal correction to Energy 0.323104 Eh
Thermal correction to Enthalpy 0.324049 Eh
Thermal correction to Gibbs Free Energy 0.245258 Eh
Sum of electronic and zero-point Energies -1693.892864 Eh
Sum of electronic and thermal Energies -1693.869883 Eh
Sum of electronic and thermal Enthalpies -1693.868939 Eh
Sum of electronic and thermal Free Energies -1693.947729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4274 1.9160 0.5260 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0001 -116.5820 -138.0476 -1.2299 14.3539 -1.8948

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