GENERAL INFO

Title: 000210339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1772.68338681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8090 0.4324 -0.6026 3.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0091 -132.8595 -147.7954 5.0312 0.4045 3.1608

JOB |

Energies

Energy Value Units
SCF Done: -1772.68325834 Eh
Zero-point correction 0.355449 Eh
Thermal correction to Energy 0.381795 Eh
Thermal correction to Enthalpy 0.382739 Eh
Thermal correction to Gibbs Free Energy 0.292394 Eh
Sum of electronic and zero-point Energies -1772.327810 Eh
Sum of electronic and thermal Energies -1772.301463 Eh
Sum of electronic and thermal Enthalpies -1772.300519 Eh
Sum of electronic and thermal Free Energies -1772.390864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7981 0.4548 0.6581 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5372 -132.1212 -148.3682 -2.8310 -0.9705 -0.9654

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