GENERAL INFO

Title: 000031753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 1 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: -1755.84322354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0913 -0.0909 -1.9654 8.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2911 -166.1502 -165.6641 23.3915 -1.5369 0.5016

JOB |

Energies

Energy Value Units
SCF Done: -1755.84324155 Eh
Zero-point correction 0.398284 Eh
Thermal correction to Energy 0.422052 Eh
Thermal correction to Enthalpy 0.422996 Eh
Thermal correction to Gibbs Free Energy 0.343822 Eh
Sum of electronic and zero-point Energies -1755.444958 Eh
Sum of electronic and thermal Energies -1755.421190 Eh
Sum of electronic and thermal Enthalpies -1755.420246 Eh
Sum of electronic and thermal Free Energies -1755.499419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9259 -1.6236 1.9729 8.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2625 -159.1218 -165.7850 -19.1121 -3.2448 0.2803

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