GENERAL INFO

Title: 000066687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1298.16793948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6009 4.9845 0.0769 5.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8704 -126.9180 -121.3582 -10.1565 4.1351 -5.6539

JOB |

Energies

Energy Value Units
SCF Done: -1298.16788265 Eh
Zero-point correction 0.314580 Eh
Thermal correction to Energy 0.336626 Eh
Thermal correction to Enthalpy 0.337570 Eh
Thermal correction to Gibbs Free Energy 0.259630 Eh
Sum of electronic and zero-point Energies -1297.853303 Eh
Sum of electronic and thermal Energies -1297.831257 Eh
Sum of electronic and thermal Enthalpies -1297.830313 Eh
Sum of electronic and thermal Free Energies -1297.908252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5434 5.3495 0.7837 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3787 -129.8026 -123.1100 -11.5984 3.6301 -6.5074

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