GENERAL INFO

Title: 000172285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1748.93815914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4285 1.7278 -2.1593 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7954 -141.7512 -149.0530 3.9686 -10.7172 6.0004

JOB |

Energies

Energy Value Units
SCF Done: -1748.93812504 Eh
Zero-point correction 0.354431 Eh
Thermal correction to Energy 0.381570 Eh
Thermal correction to Enthalpy 0.382514 Eh
Thermal correction to Gibbs Free Energy 0.292493 Eh
Sum of electronic and zero-point Energies -1748.583694 Eh
Sum of electronic and thermal Energies -1748.556555 Eh
Sum of electronic and thermal Enthalpies -1748.555611 Eh
Sum of electronic and thermal Free Energies -1748.645632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6878 1.8094 -1.4192 5.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2664 -149.6621 -146.6226 -15.7299 8.6714 0.8001

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