GENERAL INFO

Title: 000239623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O2S3
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: -2187.37160131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3416 2.9431 4.2348 7.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0907 -189.7892 -177.6684 -7.8284 4.4224 -9.9692

JOB |

Energies

Energy Value Units
SCF Done: -2187.37154313 Eh
Zero-point correction 0.410925 Eh
Thermal correction to Energy 0.438545 Eh
Thermal correction to Enthalpy 0.439489 Eh
Thermal correction to Gibbs Free Energy 0.350010 Eh
Sum of electronic and zero-point Energies -2186.960618 Eh
Sum of electronic and thermal Energies -2186.932998 Eh
Sum of electronic and thermal Enthalpies -2186.932054 Eh
Sum of electronic and thermal Free Energies -2187.021533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 -5.2690 4.8768 7.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4112 -150.0909 -185.3677 6.9697 -12.2122 -1.8105

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