GENERAL INFO

Title: 000077369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 3 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: -2281.48954606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1704 -2.8478 1.5754 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6986 -136.4241 -158.9356 -1.9272 -7.4346 -6.2890

JOB |

Energies

Energy Value Units
SCF Done: -2281.48961633 Eh
Zero-point correction 0.266151 Eh
Thermal correction to Energy 0.289120 Eh
Thermal correction to Enthalpy 0.290065 Eh
Thermal correction to Gibbs Free Energy 0.210348 Eh
Sum of electronic and zero-point Energies -2281.223466 Eh
Sum of electronic and thermal Energies -2281.200496 Eh
Sum of electronic and thermal Enthalpies -2281.199552 Eh
Sum of electronic and thermal Free Energies -2281.279269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3368 -3.5365 -1.6367 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0133 -135.3968 -157.5757 3.3218 -8.3622 5.4617

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