GENERAL INFO

Title: 000054859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34584
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: -1186.07555989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 -0.1984 -0.4152 1.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8691 -115.8772 -122.0435 -2.3996 11.1402 0.2501

JOB |

Energies

Energy Value Units
SCF Done: -1186.07550797 Eh
Zero-point correction 0.317334 Eh
Thermal correction to Energy 0.336274 Eh
Thermal correction to Enthalpy 0.337219 Eh
Thermal correction to Gibbs Free Energy 0.267874 Eh
Sum of electronic and zero-point Energies -1185.758174 Eh
Sum of electronic and thermal Energies -1185.739234 Eh
Sum of electronic and thermal Enthalpies -1185.738289 Eh
Sum of electronic and thermal Free Energies -1185.807633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0505 -0.1519 0.4588 1.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8939 -115.8123 -121.4316 3.0372 10.8760 -0.2754

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