GENERAL INFO

Title: 000001131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1725.68610983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0593 -11.0898 0.8037 11.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9028 -101.5491 -135.5982 -3.7096 -11.7014 4.0855

JOB |

Energies

Energy Value Units
SCF Done: -1725.68605450 Eh
Zero-point correction 0.303321 Eh
Thermal correction to Energy 0.326354 Eh
Thermal correction to Enthalpy 0.327298 Eh
Thermal correction to Gibbs Free Energy 0.251289 Eh
Sum of electronic and zero-point Energies -1725.382733 Eh
Sum of electronic and thermal Energies -1725.359701 Eh
Sum of electronic and thermal Enthalpies -1725.358756 Eh
Sum of electronic and thermal Free Energies -1725.434765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 -11.5630 -0.7431 11.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3356 -94.0092 -137.6823 8.3489 -3.1090 -7.2946

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