GENERAL INFO

Title: 000274110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N2S2
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: -1610.61123989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.0624 0.6998 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6627 -141.9552 -157.3410 9.3207 -5.6222 6.0095

JOB |

Energies

Energy Value Units
SCF Done: -1610.61117521 Eh
Zero-point correction 0.487442 Eh
Thermal correction to Energy 0.516088 Eh
Thermal correction to Enthalpy 0.517033 Eh
Thermal correction to Gibbs Free Energy 0.420458 Eh
Sum of electronic and zero-point Energies -1610.123733 Eh
Sum of electronic and thermal Energies -1610.095087 Eh
Sum of electronic and thermal Enthalpies -1610.094143 Eh
Sum of electronic and thermal Free Energies -1610.190718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2118 0.0376 -0.7044 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1803 -143.7829 -156.2881 -10.7448 4.4123 7.5517

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