GENERAL INFO

Title: 000035547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 6 S 6
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: -3418.91267587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -0.1338 -3.7285 3.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6362 -205.6841 -241.4428 1.3765 -29.9552 -4.9346

JOB |

Energies

Energy Value Units
SCF Done: -3418.91271352 Eh
Zero-point correction 0.469185 Eh
Thermal correction to Energy 0.506714 Eh
Thermal correction to Enthalpy 0.507658 Eh
Thermal correction to Gibbs Free Energy 0.392097 Eh
Sum of electronic and zero-point Energies -3418.443529 Eh
Sum of electronic and thermal Energies -3418.405999 Eh
Sum of electronic and thermal Enthalpies -3418.405055 Eh
Sum of electronic and thermal Free Energies -3418.520616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 -0.1309 3.7900 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3226 -205.6305 -232.1000 1.0243 -8.8582 -34.4902

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