GENERAL INFO

Title: 000171294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1138.23675514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7682 1.5843 -2.9348 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4939 -65.5685 -72.0407 11.0603 6.2225 1.1718

JOB |

Energies

Energy Value Units
SCF Done: -1138.23677304 Eh
Zero-point correction 0.120792 Eh
Thermal correction to Energy 0.132583 Eh
Thermal correction to Enthalpy 0.133527 Eh
Thermal correction to Gibbs Free Energy 0.081636 Eh
Sum of electronic and zero-point Energies -1138.115981 Eh
Sum of electronic and thermal Energies -1138.104190 Eh
Sum of electronic and thermal Enthalpies -1138.103246 Eh
Sum of electronic and thermal Free Energies -1138.155137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3766 1.2375 -4.2594 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4370 -70.7116 -71.2105 10.2478 5.4318 0.9143

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