GENERAL INFO

Title: 000208212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 2 O 5 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: -2166.38023994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5299 1.0143 -2.3230 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3624 -168.9457 -166.8021 -45.1433 -25.7215 -1.9062

JOB |

Energies

Energy Value Units
SCF Done: -2166.38020580 Eh
Zero-point correction 0.321444 Eh
Thermal correction to Energy 0.348547 Eh
Thermal correction to Enthalpy 0.349491 Eh
Thermal correction to Gibbs Free Energy 0.255361 Eh
Sum of electronic and zero-point Energies -2166.058762 Eh
Sum of electronic and thermal Energies -2166.031659 Eh
Sum of electronic and thermal Enthalpies -2166.030715 Eh
Sum of electronic and thermal Free Energies -2166.124845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5153 -1.1706 2.2654 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7368 -164.5403 -165.7892 46.2885 24.5459 -0.4871

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