GENERAL INFO

Title: 000127582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 5 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: -1655.17926445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 -2.8415 -1.9938 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8198 -149.3716 -126.4213 0.9040 6.3042 -2.4691

JOB |

Energies

Energy Value Units
SCF Done: -1655.17924986 Eh
Zero-point correction 0.389300 Eh
Thermal correction to Energy 0.413546 Eh
Thermal correction to Enthalpy 0.414490 Eh
Thermal correction to Gibbs Free Energy 0.331287 Eh
Sum of electronic and zero-point Energies -1654.789950 Eh
Sum of electronic and thermal Energies -1654.765704 Eh
Sum of electronic and thermal Enthalpies -1654.764759 Eh
Sum of electronic and thermal Free Energies -1654.847963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 3.1900 -1.3454 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6330 -150.0741 -126.9196 1.6134 -7.7786 -2.9974

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