GENERAL INFO

Title: 000146004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 O 5 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: -1232.01877579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2577 -1.8082 1.7710 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2698 -64.3622 -73.8984 -1.8606 4.4816 2.7812

JOB |

Energies

Energy Value Units
SCF Done: -1232.01873285 Eh
Zero-point correction 0.088982 Eh
Thermal correction to Energy 0.100859 Eh
Thermal correction to Enthalpy 0.101803 Eh
Thermal correction to Gibbs Free Energy 0.049853 Eh
Sum of electronic and zero-point Energies -1231.929750 Eh
Sum of electronic and thermal Energies -1231.917874 Eh
Sum of electronic and thermal Enthalpies -1231.916929 Eh
Sum of electronic and thermal Free Energies -1231.968880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1505 1.9754 -1.7255 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7212 -64.5081 -73.3595 1.5216 -3.3048 3.0596

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