GENERAL INFO

Title: 000114110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 N 2 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: -1233.91784687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 3.1165 1.6934 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5176 -83.9827 -82.8897 4.4456 -6.6099 4.0904

JOB |

Energies

Energy Value Units
SCF Done: -1233.91789249 Eh
Zero-point correction 0.186616 Eh
Thermal correction to Energy 0.202529 Eh
Thermal correction to Enthalpy 0.203473 Eh
Thermal correction to Gibbs Free Energy 0.140427 Eh
Sum of electronic and zero-point Energies -1233.731276 Eh
Sum of electronic and thermal Energies -1233.715363 Eh
Sum of electronic and thermal Enthalpies -1233.714419 Eh
Sum of electronic and thermal Free Energies -1233.777465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9141 -1.6307 3.0846 3.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6669 -81.1535 -83.9028 5.2590 6.0205 -4.6205

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