GENERAL INFO

Title: 000098150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 1 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: -1037.45729707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 -0.7130 3.5027 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4013 -114.5040 -112.4878 -1.5184 -0.4684 9.7344

JOB |

Energies

Energy Value Units
SCF Done: -1037.45731778 Eh
Zero-point correction 0.361094 Eh
Thermal correction to Energy 0.379621 Eh
Thermal correction to Enthalpy 0.380565 Eh
Thermal correction to Gibbs Free Energy 0.314639 Eh
Sum of electronic and zero-point Energies -1037.096224 Eh
Sum of electronic and thermal Energies -1037.077697 Eh
Sum of electronic and thermal Enthalpies -1037.076753 Eh
Sum of electronic and thermal Free Energies -1037.142679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 -2.6822 2.3597 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9262 -122.4374 -103.2005 -2.6914 -1.1119 1.4102

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