GENERAL INFO

Title: 000131509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1436.63244266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 1.3826 0.2797 1.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2409 -156.2178 -159.8098 -30.6323 4.7979 -2.8620

JOB |

Energies

Energy Value Units
SCF Done: -1436.63235137 Eh
Zero-point correction 0.460266 Eh
Thermal correction to Energy 0.487951 Eh
Thermal correction to Enthalpy 0.488895 Eh
Thermal correction to Gibbs Free Energy 0.403208 Eh
Sum of electronic and zero-point Energies -1436.172085 Eh
Sum of electronic and thermal Energies -1436.144401 Eh
Sum of electronic and thermal Enthalpies -1436.143456 Eh
Sum of electronic and thermal Free Energies -1436.229144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 1.2751 0.5581 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7727 -161.9579 -160.5435 -26.8332 -2.0109 -1.3712

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