GENERAL INFO

Title: 000064551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1223.17324108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 -4.3399 0.8546 4.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3420 -125.5921 -132.1197 -11.6162 0.3779 -2.0086

JOB |

Energies

Energy Value Units
SCF Done: -1223.17323235 Eh
Zero-point correction 0.320033 Eh
Thermal correction to Energy 0.336612 Eh
Thermal correction to Enthalpy 0.337556 Eh
Thermal correction to Gibbs Free Energy 0.274711 Eh
Sum of electronic and zero-point Energies -1222.853199 Eh
Sum of electronic and thermal Energies -1222.836621 Eh
Sum of electronic and thermal Enthalpies -1222.835677 Eh
Sum of electronic and thermal Free Energies -1222.898522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5281 -4.2122 -1.3242 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7244 -124.8831 -131.6500 11.8178 1.4026 2.7145

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