GENERAL INFO

Title: 000181437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 2 O 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: -1273.01595437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8059 2.4278 -1.1855 4.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2165 -85.5591 -101.7582 -0.9292 11.4820 7.8299

JOB |

Energies

Energy Value Units
SCF Done: -1273.01589739 Eh
Zero-point correction 0.210381 Eh
Thermal correction to Energy 0.228760 Eh
Thermal correction to Enthalpy 0.229704 Eh
Thermal correction to Gibbs Free Energy 0.163109 Eh
Sum of electronic and zero-point Energies -1272.805516 Eh
Sum of electronic and thermal Energies -1272.787138 Eh
Sum of electronic and thermal Enthalpies -1272.786194 Eh
Sum of electronic and thermal Free Energies -1272.852789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5769 0.4782 0.7804 4.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9728 -84.0455 -99.0868 2.6322 15.0240 -1.3333

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