GENERAL INFO

Title: 000001994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 3 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: -1458.90729389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3424 -2.8402 -0.2045 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2619 -156.6703 -157.2417 12.5543 -7.2273 4.6629

JOB |

Energies

Energy Value Units
SCF Done: -1458.90715082 Eh
Zero-point correction 0.489959 Eh
Thermal correction to Energy 0.521860 Eh
Thermal correction to Enthalpy 0.522804 Eh
Thermal correction to Gibbs Free Energy 0.417473 Eh
Sum of electronic and zero-point Energies -1458.417192 Eh
Sum of electronic and thermal Energies -1458.385291 Eh
Sum of electronic and thermal Enthalpies -1458.384346 Eh
Sum of electronic and thermal Free Energies -1458.489678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4022 -1.8248 2.1206 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5423 -162.0405 -151.3032 -14.2032 3.0813 -0.7968

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