GENERAL INFO

Title: 000217972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130937
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: -1430.96781155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7381 1.7660 -1.1828 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1312 -152.9909 -149.6826 -0.2047 -8.5755 4.2758

JOB |

Energies

Energy Value Units
SCF Done: -1430.96782551 Eh
Zero-point correction 0.369688 Eh
Thermal correction to Energy 0.393190 Eh
Thermal correction to Enthalpy 0.394135 Eh
Thermal correction to Gibbs Free Energy 0.312913 Eh
Sum of electronic and zero-point Energies -1430.598137 Eh
Sum of electronic and thermal Energies -1430.574635 Eh
Sum of electronic and thermal Enthalpies -1430.573691 Eh
Sum of electronic and thermal Free Energies -1430.654913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3590 1.3754 1.1495 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2153 -150.7544 -148.9053 -7.2807 -10.1194 -0.9062

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