GENERAL INFO

Title: 000153002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -1374.01559632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2375 4.7889 -2.7888 6.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8912 -146.8692 -144.5875 -11.2694 10.8099 9.9522

JOB |

Energies

Energy Value Units
SCF Done: -1374.01553626 Eh
Zero-point correction 0.393014 Eh
Thermal correction to Energy 0.418793 Eh
Thermal correction to Enthalpy 0.419738 Eh
Thermal correction to Gibbs Free Energy 0.336081 Eh
Sum of electronic and zero-point Energies -1373.622522 Eh
Sum of electronic and thermal Energies -1373.596743 Eh
Sum of electronic and thermal Enthalpies -1373.595799 Eh
Sum of electronic and thermal Free Energies -1373.679455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9154 3.7517 3.2317 6.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6057 -140.1396 -146.5801 9.1488 13.0967 -7.3632

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