GENERAL INFO

Title: 000059813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1637.22629118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 2.9027 -0.0231 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8838 -133.4657 -141.2397 0.0020 -20.5027 0.1038

JOB |

Energies

Energy Value Units
SCF Done: -1637.22630260 Eh
Zero-point correction 0.387100 Eh
Thermal correction to Energy 0.413340 Eh
Thermal correction to Enthalpy 0.414284 Eh
Thermal correction to Gibbs Free Energy 0.323611 Eh
Sum of electronic and zero-point Energies -1636.839202 Eh
Sum of electronic and thermal Energies -1636.812963 Eh
Sum of electronic and thermal Enthalpies -1636.812019 Eh
Sum of electronic and thermal Free Energies -1636.902692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0124 2.9024 0.0399 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5859 -133.2987 -142.5373 0.1229 -20.7010 -0.0520

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