GENERAL INFO

Title: 000054868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1186.06355375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 2.0266 -0.1216 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7857 -118.9571 -121.6270 -3.8139 -2.6450 -5.3554

JOB |

Energies

Energy Value Units
SCF Done: -1186.06353038 Eh
Zero-point correction 0.317071 Eh
Thermal correction to Energy 0.336255 Eh
Thermal correction to Enthalpy 0.337199 Eh
Thermal correction to Gibbs Free Energy 0.268903 Eh
Sum of electronic and zero-point Energies -1185.746459 Eh
Sum of electronic and thermal Energies -1185.727276 Eh
Sum of electronic and thermal Enthalpies -1185.726331 Eh
Sum of electronic and thermal Free Energies -1185.794628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3005 1.9955 -0.0788 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5358 -117.8589 -122.6615 3.2522 -3.1472 5.2800

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