GENERAL INFO

Title: 000082679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 2 S 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1300.86810544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 3.8515 0.0270 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
114.1493 -88.8164 -86.8274 -0.1664 -1.6051 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1300.86810488 Eh
Zero-point correction 0.360275 Eh
Thermal correction to Energy 0.380204 Eh
Thermal correction to Enthalpy 0.381148 Eh
Thermal correction to Gibbs Free Energy 0.310065 Eh
Sum of electronic and zero-point Energies -1300.507829 Eh
Sum of electronic and thermal Energies -1300.487901 Eh
Sum of electronic and thermal Enthalpies -1300.486957 Eh
Sum of electronic and thermal Free Energies -1300.558040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0084 3.3729 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
114.1424 -86.8201 -89.1767 2.0046 -0.0025 -0.0033

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