GENERAL INFO

Title: 000243653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2S2
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: -1258.58155927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0470 1.4707 2.4636 4.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0410 -90.7143 -98.6558 2.5647 1.0600 0.6167

JOB |

Energies

Energy Value Units
SCF Done: -1258.58153300 Eh
Zero-point correction 0.261344 Eh
Thermal correction to Energy 0.276668 Eh
Thermal correction to Enthalpy 0.277612 Eh
Thermal correction to Gibbs Free Energy 0.218312 Eh
Sum of electronic and zero-point Energies -1258.320189 Eh
Sum of electronic and thermal Energies -1258.304865 Eh
Sum of electronic and thermal Enthalpies -1258.303921 Eh
Sum of electronic and thermal Free Energies -1258.363221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4155 1.3414 2.0117 4.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1664 -89.6764 -98.5117 -0.6132 -0.7247 0.3840

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