GENERAL INFO

Title: 000167843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 2 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: -1045.26574018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 -0.4667 1.7992 1.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6820 -63.5746 -82.1616 0.1793 -0.4992 4.4283

JOB |

Energies

Energy Value Units
SCF Done: -1045.26563715 Eh
Zero-point correction 0.157930 Eh
Thermal correction to Energy 0.169241 Eh
Thermal correction to Enthalpy 0.170185 Eh
Thermal correction to Gibbs Free Energy 0.120510 Eh
Sum of electronic and zero-point Energies -1045.107708 Eh
Sum of electronic and thermal Energies -1045.096396 Eh
Sum of electronic and thermal Enthalpies -1045.095452 Eh
Sum of electronic and thermal Free Energies -1045.145127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 1.0965 -1.5014 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6694 -68.5923 -76.2040 0.0073 -0.0241 9.0750

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