GENERAL INFO

Title: 000026033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 3 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: -1823.64119601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 1.8027 0.1562 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8685 -142.0945 -163.4944 -15.2406 -1.8954 0.0731

JOB |

Energies

Energy Value Units
SCF Done: -1823.64117969 Eh
Zero-point correction 0.334094 Eh
Thermal correction to Energy 0.361358 Eh
Thermal correction to Enthalpy 0.362302 Eh
Thermal correction to Gibbs Free Energy 0.270581 Eh
Sum of electronic and zero-point Energies -1823.307086 Eh
Sum of electronic and thermal Energies -1823.279822 Eh
Sum of electronic and thermal Enthalpies -1823.278878 Eh
Sum of electronic and thermal Free Energies -1823.370598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 1.8094 -0.0031 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2258 -142.5615 -163.3345 -16.0360 -0.1221 -1.9568

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