GENERAL INFO

Title: 000104699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1712.77068396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -4.4956 0.0055 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6100 -156.2652 -152.5176 0.0151 -3.0954 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1712.77064828 Eh
Zero-point correction 0.444051 Eh
Thermal correction to Energy 0.473630 Eh
Thermal correction to Enthalpy 0.474574 Eh
Thermal correction to Gibbs Free Energy 0.379708 Eh
Sum of electronic and zero-point Energies -1712.326597 Eh
Sum of electronic and thermal Energies -1712.297018 Eh
Sum of electronic and thermal Enthalpies -1712.296074 Eh
Sum of electronic and thermal Free Energies -1712.390940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.4963 0.0034 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2249 -154.9086 -152.9043 -0.0010 1.1511 -0.0098

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