GENERAL INFO

Title: 000114691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1100.53895591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7186 -0.8460 -3.4996 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4633 -70.7165 -82.6759 -1.9799 2.4534 2.1161

JOB |

Energies

Energy Value Units
SCF Done: -1100.53887655 Eh
Zero-point correction 0.174521 Eh
Thermal correction to Energy 0.187337 Eh
Thermal correction to Enthalpy 0.188281 Eh
Thermal correction to Gibbs Free Energy 0.134524 Eh
Sum of electronic and zero-point Energies -1100.364355 Eh
Sum of electronic and thermal Energies -1100.351540 Eh
Sum of electronic and thermal Enthalpies -1100.350596 Eh
Sum of electronic and thermal Free Energies -1100.404353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8836 -0.6427 -3.5055 3.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4089 -74.3749 -78.6610 -0.6980 -0.6856 -4.9651

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