GENERAL INFO

Title: 000273058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N6P2S2
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: -2430.63729963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2072 -0.5720 -2.8515 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5608 -172.1788 -184.0530 0.4414 13.1843 -13.1416

JOB |

Energies

Energy Value Units
SCF Done: -2430.63717421 Eh
Zero-point correction 0.410744 Eh
Thermal correction to Energy 0.440357 Eh
Thermal correction to Enthalpy 0.441301 Eh
Thermal correction to Gibbs Free Energy 0.346907 Eh
Sum of electronic and zero-point Energies -2430.226431 Eh
Sum of electronic and thermal Energies -2430.196817 Eh
Sum of electronic and thermal Enthalpies -2430.195873 Eh
Sum of electronic and thermal Free Energies -2430.290267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3251 -0.9723 -2.6848 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4951 -163.5946 -191.0453 -6.1022 -11.4580 1.0187

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