GENERAL INFO

Title: 000199099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 3 P 1 S 2
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: -1575.46194068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2433 -1.6148 2.1238 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9541 -73.8351 -97.4328 6.0664 10.5451 1.1526

JOB |

Energies

Energy Value Units
SCF Done: -1575.46194395 Eh
Zero-point correction 0.151041 Eh
Thermal correction to Energy 0.166392 Eh
Thermal correction to Enthalpy 0.167336 Eh
Thermal correction to Gibbs Free Energy 0.106719 Eh
Sum of electronic and zero-point Energies -1575.310903 Eh
Sum of electronic and thermal Energies -1575.295552 Eh
Sum of electronic and thermal Enthalpies -1575.294608 Eh
Sum of electronic and thermal Free Energies -1575.355225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4255 1.7553 3.2109 5.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3070 -74.0451 -89.7786 5.7529 -7.7033 -2.5557

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