GENERAL INFO

Title: 000035926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1224.13800779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -1.5039 1.0238 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0156 -121.8330 -139.5702 -5.2143 4.1644 4.5461

JOB |

Energies

Energy Value Units
SCF Done: -1224.13801265 Eh
Zero-point correction 0.322942 Eh
Thermal correction to Energy 0.342369 Eh
Thermal correction to Enthalpy 0.343313 Eh
Thermal correction to Gibbs Free Energy 0.273599 Eh
Sum of electronic and zero-point Energies -1223.815071 Eh
Sum of electronic and thermal Energies -1223.795644 Eh
Sum of electronic and thermal Enthalpies -1223.794700 Eh
Sum of electronic and thermal Free Energies -1223.864413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3811 -1.4862 -0.9931 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6804 -122.0310 -139.5110 5.8524 4.1758 -5.1757

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