GENERAL INFO

Title: 000216945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N6S2
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: -1518.97005795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 3.2719 0.0173 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1824 -108.6463 -127.9389 0.0259 -3.2688 0.0906

JOB |

Energies

Energy Value Units
SCF Done: -1518.96996110 Eh
Zero-point correction 0.352927 Eh
Thermal correction to Energy 0.377082 Eh
Thermal correction to Enthalpy 0.378027 Eh
Thermal correction to Gibbs Free Energy 0.290980 Eh
Sum of electronic and zero-point Energies -1518.617034 Eh
Sum of electronic and thermal Energies -1518.592879 Eh
Sum of electronic and thermal Enthalpies -1518.591935 Eh
Sum of electronic and thermal Free Energies -1518.678981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -3.2719 -0.0002 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5024 -109.0389 -128.6191 0.0155 2.3781 -0.0162

Report data Creative Commons License
This HTML file Creative Commons License