GENERAL INFO

Title: 000144507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77158
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: -1138.64639167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0001 6.9375 6.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2967 -79.2901 -89.6792 0.0008 -0.0092 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1138.64631453 Eh
Zero-point correction 0.186521 Eh
Thermal correction to Energy 0.196625 Eh
Thermal correction to Enthalpy 0.197569 Eh
Thermal correction to Gibbs Free Energy 0.151356 Eh
Sum of electronic and zero-point Energies -1138.459794 Eh
Sum of electronic and thermal Energies -1138.449689 Eh
Sum of electronic and thermal Enthalpies -1138.448745 Eh
Sum of electronic and thermal Free Energies -1138.494959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9385 -0.0029 -0.0103 6.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7927 -79.2915 -79.2964 0.0033 0.0142 0.0013

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