GENERAL INFO

Title: 000210379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1658.31630180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5884 -0.1394 0.4675 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5233 -125.8240 -139.6940 -4.7465 10.4633 -1.8256

JOB |

Energies

Energy Value Units
SCF Done: -1658.31618243 Eh
Zero-point correction 0.323076 Eh
Thermal correction to Energy 0.347948 Eh
Thermal correction to Enthalpy 0.348892 Eh
Thermal correction to Gibbs Free Energy 0.261431 Eh
Sum of electronic and zero-point Energies -1657.993106 Eh
Sum of electronic and thermal Energies -1657.968235 Eh
Sum of electronic and thermal Enthalpies -1657.967290 Eh
Sum of electronic and thermal Free Energies -1658.054751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6168 0.0013 -0.1816 3.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3074 -125.2430 -138.3308 4.6021 -6.2826 2.0921

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