GENERAL INFO

Title: 000114104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -1139.39538866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9357 0.0836 0.5365 1.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2583 -70.6767 -73.6087 -7.4652 2.5930 -6.9662

JOB |

Energies

Energy Value Units
SCF Done: -1139.39536518 Eh
Zero-point correction 0.141593 Eh
Thermal correction to Energy 0.154321 Eh
Thermal correction to Enthalpy 0.155265 Eh
Thermal correction to Gibbs Free Energy 0.100997 Eh
Sum of electronic and zero-point Energies -1139.253772 Eh
Sum of electronic and thermal Energies -1139.241044 Eh
Sum of electronic and thermal Enthalpies -1139.240100 Eh
Sum of electronic and thermal Free Energies -1139.294368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 -0.0079 -0.5303 1.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4508 -69.4701 -75.0502 7.4233 -1.8915 -6.5867

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