GENERAL INFO

Title: 000080238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1024.52975615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -0.7187 -4.5812 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8168 -59.6339 -70.8753 0.1173 -1.0974 -0.4281

JOB |

Energies

Energy Value Units
SCF Done: -1024.52962981 Eh
Zero-point correction 0.164763 Eh
Thermal correction to Energy 0.177009 Eh
Thermal correction to Enthalpy 0.177954 Eh
Thermal correction to Gibbs Free Energy 0.126596 Eh
Sum of electronic and zero-point Energies -1024.364867 Eh
Sum of electronic and thermal Energies -1024.352620 Eh
Sum of electronic and thermal Enthalpies -1024.351676 Eh
Sum of electronic and thermal Free Energies -1024.403034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.5872 -4.1620 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0816 -60.5184 -68.6204 -0.5100 -2.3329 -2.2430

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