GENERAL INFO

Title: 000017580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 2 O 4 P 1 S 3
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: -2219.18531499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7522 3.4289 1.7233 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8178 -120.3604 -136.7543 8.0231 -4.6529 3.7855

JOB |

Energies

Energy Value Units
SCF Done: -2219.18538437 Eh
Zero-point correction 0.210562 Eh
Thermal correction to Energy 0.232508 Eh
Thermal correction to Enthalpy 0.233452 Eh
Thermal correction to Gibbs Free Energy 0.155957 Eh
Sum of electronic and zero-point Energies -2218.974822 Eh
Sum of electronic and thermal Energies -2218.952876 Eh
Sum of electronic and thermal Enthalpies -2218.951932 Eh
Sum of electronic and thermal Free Energies -2219.029428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6373 -3.5495 -1.7286 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6567 -120.5880 -135.8362 -9.2818 3.8046 4.0243

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