GENERAL INFO

Title: 000116411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 2 S 2
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: -1837.00422978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.3268 0.0002 1.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2309 -178.5953 -184.5822 0.0302 10.2855 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1837.00424778 Eh
Zero-point correction 0.506007 Eh
Thermal correction to Energy 0.536899 Eh
Thermal correction to Enthalpy 0.537843 Eh
Thermal correction to Gibbs Free Energy 0.445711 Eh
Sum of electronic and zero-point Energies -1836.498240 Eh
Sum of electronic and thermal Energies -1836.467349 Eh
Sum of electronic and thermal Enthalpies -1836.466404 Eh
Sum of electronic and thermal Free Energies -1836.558537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -1.3271 0.0000 1.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1444 -178.7137 -183.6656 0.0064 -11.7194 0.0008

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