GENERAL INFO

Title: 000026124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 2 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: -1539.57954924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -1.1334 0.3743 1.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7987 -112.6609 -136.0391 13.2664 1.4294 -0.6154

JOB |

Energies

Energy Value Units
SCF Done: -1539.57952677 Eh
Zero-point correction 0.256087 Eh
Thermal correction to Energy 0.276152 Eh
Thermal correction to Enthalpy 0.277097 Eh
Thermal correction to Gibbs Free Energy 0.204788 Eh
Sum of electronic and zero-point Energies -1539.323440 Eh
Sum of electronic and thermal Energies -1539.303374 Eh
Sum of electronic and thermal Enthalpies -1539.302430 Eh
Sum of electronic and thermal Free Energies -1539.374739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3744 1.0209 -0.3404 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1632 -115.1543 -135.9131 -13.2110 -1.7619 -0.4204

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