GENERAL INFO

Title: 000143415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1138.66259604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0211 0.0014 -0.0086 5.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8791 -80.6902 -80.6923 0.0025 0.0170 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1138.66251968 Eh
Zero-point correction 0.188300 Eh
Thermal correction to Energy 0.197841 Eh
Thermal correction to Enthalpy 0.198785 Eh
Thermal correction to Gibbs Free Energy 0.153764 Eh
Sum of electronic and zero-point Energies -1138.474220 Eh
Sum of electronic and thermal Energies -1138.464679 Eh
Sum of electronic and thermal Enthalpies -1138.463734 Eh
Sum of electronic and thermal Free Energies -1138.508755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0215 -0.0032 -0.0001 5.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3941 -80.6920 -80.6919 0.0120 -0.0049 -0.0018

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