GENERAL INFO

Title: 000104220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1315.65220962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9324 0.8646 1.2790 3.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5973 -83.2036 -127.0272 25.1451 0.6519 1.5913

JOB |

Energies

Energy Value Units
SCF Done: -1315.65223738 Eh
Zero-point correction 0.322391 Eh
Thermal correction to Energy 0.344689 Eh
Thermal correction to Enthalpy 0.345634 Eh
Thermal correction to Gibbs Free Energy 0.268692 Eh
Sum of electronic and zero-point Energies -1315.329847 Eh
Sum of electronic and thermal Energies -1315.307548 Eh
Sum of electronic and thermal Enthalpies -1315.306604 Eh
Sum of electronic and thermal Free Energies -1315.383545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4119 3.1520 0.0081 3.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9811 -105.4284 -127.4262 10.6520 -0.0683 -0.0020

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