GENERAL INFO

Title: 000032184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 3 O 3 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: -1594.83818664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7743 1.1150 -0.1806 3.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2329 -109.9593 -143.8770 -5.3949 -2.2234 -1.0787

JOB |

Energies

Energy Value Units
SCF Done: -1594.83826522 Eh
Zero-point correction 0.272507 Eh
Thermal correction to Energy 0.293903 Eh
Thermal correction to Enthalpy 0.294847 Eh
Thermal correction to Gibbs Free Energy 0.218125 Eh
Sum of electronic and zero-point Energies -1594.565758 Eh
Sum of electronic and thermal Energies -1594.544362 Eh
Sum of electronic and thermal Enthalpies -1594.543418 Eh
Sum of electronic and thermal Free Energies -1594.620141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 1.0280 -0.2032 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5145 -110.1544 -143.9931 -6.0667 -1.7720 0.5448

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