GENERAL INFO

Title: 000278202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O3S
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: -1430.71771078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 4.9626 -3.1311 6.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9245 -161.3205 -146.1868 -27.5631 9.6441 10.1971

JOB |

Energies

Energy Value Units
SCF Done: -1430.71766510 Eh
Zero-point correction 0.362525 Eh
Thermal correction to Energy 0.388145 Eh
Thermal correction to Enthalpy 0.389089 Eh
Thermal correction to Gibbs Free Energy 0.302497 Eh
Sum of electronic and zero-point Energies -1430.355140 Eh
Sum of electronic and thermal Energies -1430.329520 Eh
Sum of electronic and thermal Enthalpies -1430.328576 Eh
Sum of electronic and thermal Free Energies -1430.415168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1234 4.3802 2.9725 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9379 -142.2542 -145.8923 28.6857 10.0989 -7.8342

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