GENERAL INFO

Title: 000086169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3 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: -1335.21013699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7147 2.7121 2.9131 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4405 -130.6476 -133.8824 -6.5155 2.0817 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -1335.20998765 Eh
Zero-point correction 0.301751 Eh
Thermal correction to Energy 0.321919 Eh
Thermal correction to Enthalpy 0.322863 Eh
Thermal correction to Gibbs Free Energy 0.249352 Eh
Sum of electronic and zero-point Energies -1334.908236 Eh
Sum of electronic and thermal Energies -1334.888069 Eh
Sum of electronic and thermal Enthalpies -1334.887125 Eh
Sum of electronic and thermal Free Energies -1334.960636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1862 1.0069 3.3328 5.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0368 -128.7202 -133.3227 1.8262 1.3055 -0.5366

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