GENERAL INFO

Title: 000134568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 3 P 1 S 1
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: -1139.78453987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0863 -0.4031 1.9266 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4925 -74.4137 -92.1337 0.8249 0.2092 3.0590

JOB |

Energies

Energy Value Units
SCF Done: -1139.78458323 Eh
Zero-point correction 0.201849 Eh
Thermal correction to Energy 0.216172 Eh
Thermal correction to Enthalpy 0.217116 Eh
Thermal correction to Gibbs Free Energy 0.159403 Eh
Sum of electronic and zero-point Energies -1139.582734 Eh
Sum of electronic and thermal Energies -1139.568411 Eh
Sum of electronic and thermal Enthalpies -1139.567467 Eh
Sum of electronic and thermal Free Energies -1139.625180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3621 -0.0125 -1.9366 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1471 -74.5708 -91.5995 -0.0656 -2.4414 -0.2782

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