GENERAL INFO

Title: 000058257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1304.42007984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9914 -1.6575 -1.7347 14.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4221 -122.5207 -128.4358 11.9799 -8.1573 -4.4919

JOB |

Energies

Energy Value Units
SCF Done: -1304.41996544 Eh
Zero-point correction 0.428186 Eh
Thermal correction to Energy 0.451667 Eh
Thermal correction to Enthalpy 0.452611 Eh
Thermal correction to Gibbs Free Energy 0.374073 Eh
Sum of electronic and zero-point Energies -1303.991779 Eh
Sum of electronic and thermal Energies -1303.968299 Eh
Sum of electronic and thermal Enthalpies -1303.967355 Eh
Sum of electronic and thermal Free Energies -1304.045893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4011 -1.6685 2.0178 13.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2905 -125.6475 -128.5926 3.7890 8.1807 -1.9138

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