GENERAL INFO

Title: 000192603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 1 O 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: -1139.18234984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 0.0126 -0.2770 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2391 -71.2996 -85.9486 -1.0473 17.3360 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1139.18232786 Eh
Zero-point correction 0.128533 Eh
Thermal correction to Energy 0.139906 Eh
Thermal correction to Enthalpy 0.140850 Eh
Thermal correction to Gibbs Free Energy 0.091120 Eh
Sum of electronic and zero-point Energies -1139.053795 Eh
Sum of electronic and thermal Energies -1139.042422 Eh
Sum of electronic and thermal Enthalpies -1139.041478 Eh
Sum of electronic and thermal Free Energies -1139.091208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 0.0087 0.0429 0.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4046 -73.4085 -71.4028 -17.6716 -0.0183 -0.0248

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