GENERAL INFO

Title: 000185214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1151.65407199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 1.7917 0.2217 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8719 -109.4170 -123.3449 -0.6148 -3.1282 -0.8387

JOB |

Energies

Energy Value Units
SCF Done: -1151.65398432 Eh
Zero-point correction 0.375745 Eh
Thermal correction to Energy 0.397798 Eh
Thermal correction to Enthalpy 0.398742 Eh
Thermal correction to Gibbs Free Energy 0.320731 Eh
Sum of electronic and zero-point Energies -1151.278240 Eh
Sum of electronic and thermal Energies -1151.256187 Eh
Sum of electronic and thermal Enthalpies -1151.255242 Eh
Sum of electronic and thermal Free Energies -1151.333253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0662 1.4466 0.3814 2.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1182 -109.8167 -123.8009 4.1951 -3.7263 0.2322

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