GENERAL INFO

Title: 000055334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 4 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: -1455.55575528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 1.8332 -1.4955 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3139 -160.6877 -157.2977 18.0480 -5.2092 9.1553

JOB |

Energies

Energy Value Units
SCF Done: -1455.55580203 Eh
Zero-point correction 0.444139 Eh
Thermal correction to Energy 0.471506 Eh
Thermal correction to Enthalpy 0.472450 Eh
Thermal correction to Gibbs Free Energy 0.384388 Eh
Sum of electronic and zero-point Energies -1455.111663 Eh
Sum of electronic and thermal Energies -1455.084296 Eh
Sum of electronic and thermal Enthalpies -1455.083352 Eh
Sum of electronic and thermal Free Energies -1455.171414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 -2.2757 -0.7915 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5574 -167.8706 -151.7687 16.8032 -0.9057 -5.4149

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