GENERAL INFO

Title: 000088821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56367
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: -1658.30921692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1909 4.7844 -4.4390 6.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1711 -148.1527 -126.3828 8.5864 -4.2970 1.5779

JOB |

Energies

Energy Value Units
SCF Done: -1658.30918860 Eh
Zero-point correction 0.323910 Eh
Thermal correction to Energy 0.348610 Eh
Thermal correction to Enthalpy 0.349555 Eh
Thermal correction to Gibbs Free Energy 0.263165 Eh
Sum of electronic and zero-point Energies -1657.985279 Eh
Sum of electronic and thermal Energies -1657.960578 Eh
Sum of electronic and thermal Enthalpies -1657.959634 Eh
Sum of electronic and thermal Free Energies -1658.046023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1439 -6.4506 1.0902 6.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5796 -130.5978 -137.9110 6.3429 -5.8551 8.8201

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