GENERAL INFO

Title: 000291972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4S2
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: -1641.41023076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0012 0.0012 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3921 -170.2469 -151.1397 -22.4865 -7.3476 5.0542

JOB |

Energies

Energy Value Units
SCF Done: -1641.41020039 Eh
Zero-point correction 0.436147 Eh
Thermal correction to Energy 0.465660 Eh
Thermal correction to Enthalpy 0.466604 Eh
Thermal correction to Gibbs Free Energy 0.375050 Eh
Sum of electronic and zero-point Energies -1640.974053 Eh
Sum of electronic and thermal Energies -1640.944540 Eh
Sum of electronic and thermal Enthalpies -1640.943596 Eh
Sum of electronic and thermal Free Energies -1641.035150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 -0.0012 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1587 -170.3446 -151.2784 22.0709 -7.1123 -6.2546

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