GENERAL INFO

Title: 000057731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 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: -1360.55745418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6125 5.3993 -0.6358 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8301 -133.4125 -152.0649 13.6405 1.0305 2.0090

JOB |

Energies

Energy Value Units
SCF Done: -1360.55733215 Eh
Zero-point correction 0.451173 Eh
Thermal correction to Energy 0.478109 Eh
Thermal correction to Enthalpy 0.479053 Eh
Thermal correction to Gibbs Free Energy 0.390589 Eh
Sum of electronic and zero-point Energies -1360.106159 Eh
Sum of electronic and thermal Energies -1360.079223 Eh
Sum of electronic and thermal Enthalpies -1360.078279 Eh
Sum of electronic and thermal Free Energies -1360.166743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2767 -0.9750 -1.5056 6.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4555 -128.1259 -153.0043 -17.1609 0.1823 -0.0604

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