GENERAL INFO

Title: 000269709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2S
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: -1287.57673787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 -3.6150 -1.5841 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7646 -175.6342 -144.6015 0.9611 -2.4894 -6.4251

JOB |

Energies

Energy Value Units
SCF Done: -1287.57673541 Eh
Zero-point correction 0.481402 Eh
Thermal correction to Energy 0.506871 Eh
Thermal correction to Enthalpy 0.507815 Eh
Thermal correction to Gibbs Free Energy 0.420220 Eh
Sum of electronic and zero-point Energies -1287.095333 Eh
Sum of electronic and thermal Energies -1287.069865 Eh
Sum of electronic and thermal Enthalpies -1287.068920 Eh
Sum of electronic and thermal Free Energies -1287.156516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -3.8667 -0.6184 4.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2543 -175.2223 -143.4757 1.7273 -2.7418 2.0286

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