GENERAL INFO

Title: 000273670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NS2
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: -1549.40848254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5853 -0.2252 -0.4707 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8344 -136.5074 -143.4632 -4.4054 3.0930 -1.7118

JOB |

Energies

Energy Value Units
SCF Done: -1549.40829141 Eh
Zero-point correction 0.370673 Eh
Thermal correction to Energy 0.388120 Eh
Thermal correction to Enthalpy 0.389064 Eh
Thermal correction to Gibbs Free Energy 0.327190 Eh
Sum of electronic and zero-point Energies -1549.037619 Eh
Sum of electronic and thermal Energies -1549.020172 Eh
Sum of electronic and thermal Enthalpies -1549.019228 Eh
Sum of electronic and thermal Free Energies -1549.081102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5709 0.4864 -0.3343 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6859 -137.4843 -143.4629 -3.4025 -2.5579 1.8308

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