GENERAL INFO

Title: 000187724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1375.41606129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1518 3.1006 3.6171 4.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6559 -127.5783 -144.9626 -0.1498 -5.9855 -9.3743

JOB |

Energies

Energy Value Units
SCF Done: -1375.41604255 Eh
Zero-point correction 0.347888 Eh
Thermal correction to Energy 0.371137 Eh
Thermal correction to Enthalpy 0.372082 Eh
Thermal correction to Gibbs Free Energy 0.293640 Eh
Sum of electronic and zero-point Energies -1375.068154 Eh
Sum of electronic and thermal Energies -1375.044905 Eh
Sum of electronic and thermal Enthalpies -1375.043961 Eh
Sum of electronic and thermal Free Energies -1375.122402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 -0.9711 -4.7842 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0666 -123.4793 -148.8174 0.3124 4.1289 2.1311

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