GENERAL INFO

Title: 000009272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1386.14223009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 -1.0848 0.3705 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5695 -87.7613 -112.1590 12.3633 2.7888 0.7236

JOB |

Energies

Energy Value Units
SCF Done: -1386.14225742 Eh
Zero-point correction 0.209983 Eh
Thermal correction to Energy 0.227553 Eh
Thermal correction to Enthalpy 0.228497 Eh
Thermal correction to Gibbs Free Energy 0.161030 Eh
Sum of electronic and zero-point Energies -1385.932274 Eh
Sum of electronic and thermal Energies -1385.914705 Eh
Sum of electronic and thermal Enthalpies -1385.913760 Eh
Sum of electronic and thermal Free Energies -1385.981228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 1.0133 -0.3695 1.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8495 -93.2907 -112.1098 -14.2298 -2.6295 0.0852

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