GENERAL INFO

Title: 000185223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1 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: -1190.90303877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -2.6687 -2.0006 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0174 -131.9665 -127.5362 -1.0234 -5.4982 -1.3781

JOB |

Energies

Energy Value Units
SCF Done: -1190.90304089 Eh
Zero-point correction 0.404828 Eh
Thermal correction to Energy 0.427920 Eh
Thermal correction to Enthalpy 0.428864 Eh
Thermal correction to Gibbs Free Energy 0.349423 Eh
Sum of electronic and zero-point Energies -1190.498213 Eh
Sum of electronic and thermal Energies -1190.475121 Eh
Sum of electronic and thermal Enthalpies -1190.474176 Eh
Sum of electronic and thermal Free Energies -1190.553618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 2.5435 -2.1499 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9442 -131.2241 -127.7616 -0.2001 5.0000 1.3243

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