GENERAL INFO

Title: 000048568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3 S 1
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: -1239.47927457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8409 -0.0628 -1.4816 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3574 -129.1207 -129.4641 -5.4092 4.0987 1.5731

JOB |

Energies

Energy Value Units
SCF Done: -1239.47920603 Eh
Zero-point correction 0.315816 Eh
Thermal correction to Energy 0.337209 Eh
Thermal correction to Enthalpy 0.338153 Eh
Thermal correction to Gibbs Free Energy 0.264435 Eh
Sum of electronic and zero-point Energies -1239.163390 Eh
Sum of electronic and thermal Energies -1239.141997 Eh
Sum of electronic and thermal Enthalpies -1239.141053 Eh
Sum of electronic and thermal Free Energies -1239.214771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 0.4725 1.4479 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4842 -130.5685 -128.3714 6.1938 1.8752 -1.1789

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