GENERAL INFO

Title: 000206039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9N2O3PS
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: -1193.49286877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 -4.0062 0.8033 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5797 -66.4762 -71.0497 -0.8636 0.9582 -3.0896

JOB |

Energies

Energy Value Units
SCF Done: -1193.49286568 Eh
Zero-point correction 0.136833 Eh
Thermal correction to Energy 0.149947 Eh
Thermal correction to Enthalpy 0.150891 Eh
Thermal correction to Gibbs Free Energy 0.096836 Eh
Sum of electronic and zero-point Energies -1193.356032 Eh
Sum of electronic and thermal Energies -1193.342919 Eh
Sum of electronic and thermal Enthalpies -1193.341975 Eh
Sum of electronic and thermal Free Energies -1193.396030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 -4.0650 0.0599 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1136 -65.3020 -71.9981 -3.8164 0.2140 -1.9041

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