GENERAL INFO

Title: 000049043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -1266.01767224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2500 0.0022 1.8940 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2442 -127.5904 -138.6730 5.9656 0.5030 3.8672

JOB |

Energies

Energy Value Units
SCF Done: -1266.01763974 Eh
Zero-point correction 0.407739 Eh
Thermal correction to Energy 0.431259 Eh
Thermal correction to Enthalpy 0.432204 Eh
Thermal correction to Gibbs Free Energy 0.351664 Eh
Sum of electronic and zero-point Energies -1265.609900 Eh
Sum of electronic and thermal Energies -1265.586380 Eh
Sum of electronic and thermal Enthalpies -1265.585436 Eh
Sum of electronic and thermal Free Energies -1265.665976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 0.4743 1.8160 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9336 -129.4749 -138.5216 -1.7552 3.4765 3.8518

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