GENERAL INFO

Title: 000049046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2 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: -1304.08100608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 -0.1268 -1.9603 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4716 -132.3793 -144.0983 -4.3362 -2.1948 -1.4569

JOB |

Energies

Energy Value Units
SCF Done: -1304.08086436 Eh
Zero-point correction 0.416473 Eh
Thermal correction to Energy 0.438042 Eh
Thermal correction to Enthalpy 0.438986 Eh
Thermal correction to Gibbs Free Energy 0.363829 Eh
Sum of electronic and zero-point Energies -1303.664391 Eh
Sum of electronic and thermal Energies -1303.642823 Eh
Sum of electronic and thermal Enthalpies -1303.641879 Eh
Sum of electronic and thermal Free Energies -1303.717035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4585 -0.0068 1.8088 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8056 -134.2070 -143.5050 -1.4068 -1.4183 -3.6575

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