GENERAL INFO

Title: 000178800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1112.41213588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7736 1.2043 -1.3076 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6400 -107.3479 -122.2501 -4.0345 -6.1380 -4.1955

JOB |

Energies

Energy Value Units
SCF Done: -1112.41217361 Eh
Zero-point correction 0.349533 Eh
Thermal correction to Energy 0.370155 Eh
Thermal correction to Enthalpy 0.371099 Eh
Thermal correction to Gibbs Free Energy 0.293407 Eh
Sum of electronic and zero-point Energies -1112.062641 Eh
Sum of electronic and thermal Energies -1112.042019 Eh
Sum of electronic and thermal Enthalpies -1112.041075 Eh
Sum of electronic and thermal Free Energies -1112.118766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8118 1.2276 1.2621 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9859 -107.1966 -123.3682 4.8168 -5.4547 3.8169

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