GENERAL INFO

Title: 000090374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1204.56692788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6317 -0.2653 1.0990 1.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3513 -135.6610 -130.6683 -4.5123 5.8484 0.7747

JOB |

Energies

Energy Value Units
SCF Done: -1204.56689496 Eh
Zero-point correction 0.350847 Eh
Thermal correction to Energy 0.371561 Eh
Thermal correction to Enthalpy 0.372506 Eh
Thermal correction to Gibbs Free Energy 0.296870 Eh
Sum of electronic and zero-point Energies -1204.216048 Eh
Sum of electronic and thermal Energies -1204.195334 Eh
Sum of electronic and thermal Enthalpies -1204.194389 Eh
Sum of electronic and thermal Free Energies -1204.270025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.3548 -1.0732 1.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4247 -135.8485 -130.3681 4.9517 -5.8304 0.2068

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