GENERAL INFO

Title: 000064997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -1314.39535477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 -0.4072 -1.6233 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5025 -126.5173 -128.7145 0.2054 -6.9731 -0.9587

JOB |

Energies

Energy Value Units
SCF Done: -1314.39535920 Eh
Zero-point correction 0.307134 Eh
Thermal correction to Energy 0.328513 Eh
Thermal correction to Enthalpy 0.329458 Eh
Thermal correction to Gibbs Free Energy 0.252444 Eh
Sum of electronic and zero-point Energies -1314.088225 Eh
Sum of electronic and thermal Energies -1314.066846 Eh
Sum of electronic and thermal Enthalpies -1314.065902 Eh
Sum of electronic and thermal Free Energies -1314.142915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4877 1.3541 -1.9058 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5893 -127.7040 -130.1538 2.6118 -8.0047 2.1314

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