GENERAL INFO

Title: 000132740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1792.43590291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 0.1872 -18.3167 18.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8057 -124.1480 -123.2245 18.9239 0.7915 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1792.43571946 Eh
Zero-point correction 0.479901 Eh
Thermal correction to Energy 0.507059 Eh
Thermal correction to Enthalpy 0.508003 Eh
Thermal correction to Gibbs Free Energy 0.420739 Eh
Sum of electronic and zero-point Energies -1791.955818 Eh
Sum of electronic and thermal Energies -1791.928660 Eh
Sum of electronic and thermal Enthalpies -1791.927716 Eh
Sum of electronic and thermal Free Energies -1792.014980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -17.7770 0.0173 17.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8141 -125.2686 -127.1410 -0.0215 -9.3930 0.1318

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