GENERAL INFO

Title: 000069532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1558.72438399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -2.4589 0.0077 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8764 -121.2989 -124.2177 -0.0202 30.0260 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -1558.72438397 Eh
Zero-point correction 0.331038 Eh
Thermal correction to Energy 0.354669 Eh
Thermal correction to Enthalpy 0.355613 Eh
Thermal correction to Gibbs Free Energy 0.270207 Eh
Sum of electronic and zero-point Energies -1558.393346 Eh
Sum of electronic and thermal Energies -1558.369715 Eh
Sum of electronic and thermal Enthalpies -1558.368771 Eh
Sum of electronic and thermal Free Energies -1558.454177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.4589 0.0134 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8719 -121.2291 -124.2223 0.0450 -30.0281 -0.0116

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