GENERAL INFO

Title: 000198314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 4 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: -1617.06954983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9843 -2.0216 -0.5362 3.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3944 -120.2469 -140.7831 -12.5723 1.2915 -1.2575

JOB |

Energies

Energy Value Units
SCF Done: -1617.06958098 Eh
Zero-point correction 0.305629 Eh
Thermal correction to Energy 0.327492 Eh
Thermal correction to Enthalpy 0.328436 Eh
Thermal correction to Gibbs Free Energy 0.252674 Eh
Sum of electronic and zero-point Energies -1616.763952 Eh
Sum of electronic and thermal Energies -1616.742089 Eh
Sum of electronic and thermal Enthalpies -1616.741145 Eh
Sum of electronic and thermal Free Energies -1616.816907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9419 2.1171 -0.3730 3.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8073 -120.4423 -140.6775 -11.1969 -1.8093 1.6363

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