GENERAL INFO

Title: 000097640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 16 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: -1103.01274324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 -1.8831 4.1400 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2923 -75.8195 -82.8291 -1.1577 1.7347 5.8957

JOB |

Energies

Energy Value Units
SCF Done: -1103.01280780 Eh
Zero-point correction 0.219116 Eh
Thermal correction to Energy 0.234225 Eh
Thermal correction to Enthalpy 0.235169 Eh
Thermal correction to Gibbs Free Energy 0.177657 Eh
Sum of electronic and zero-point Energies -1102.793692 Eh
Sum of electronic and thermal Energies -1102.778583 Eh
Sum of electronic and thermal Enthalpies -1102.777639 Eh
Sum of electronic and thermal Free Energies -1102.835151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8222 2.0342 -4.0104 4.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1884 -75.9714 -81.1897 -1.2423 2.5145 4.9611

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