GENERAL INFO

Title: 000187375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 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: -1100.07726929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 -0.0871 -0.3669 0.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4076 -58.7573 -72.5946 -2.0490 12.6672 -3.3835

JOB |

Energies

Energy Value Units
SCF Done: -1100.07727732 Eh
Zero-point correction 0.112037 Eh
Thermal correction to Energy 0.124353 Eh
Thermal correction to Enthalpy 0.125297 Eh
Thermal correction to Gibbs Free Energy 0.072821 Eh
Sum of electronic and zero-point Energies -1099.965240 Eh
Sum of electronic and thermal Energies -1099.952924 Eh
Sum of electronic and thermal Enthalpies -1099.951980 Eh
Sum of electronic and thermal Free Energies -1100.004457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 0.3775 -0.0068 0.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1898 -73.3355 -59.0035 11.5560 -4.6724 1.7032

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