GENERAL INFO

Title: 000146839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 4 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: -1507.06279588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -2.0938 4.6786 5.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3982 -150.8382 -161.3235 -2.1519 -27.0413 6.2044

JOB |

Energies

Energy Value Units
SCF Done: -1507.06283748 Eh
Zero-point correction 0.391718 Eh
Thermal correction to Energy 0.418715 Eh
Thermal correction to Enthalpy 0.419660 Eh
Thermal correction to Gibbs Free Energy 0.331017 Eh
Sum of electronic and zero-point Energies -1506.671120 Eh
Sum of electronic and thermal Energies -1506.644122 Eh
Sum of electronic and thermal Enthalpies -1506.643178 Eh
Sum of electronic and thermal Free Energies -1506.731821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6739 4.5165 -2.3837 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2351 -159.4562 -150.7900 -14.6766 22.1556 5.3787

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