GENERAL INFO

Title: 000198972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1560.59938797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5193 -1.6956 -0.4257 4.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4589 -99.5839 -134.7641 8.1616 -1.5857 3.8647

JOB |

Energies

Energy Value Units
SCF Done: -1560.59941974 Eh
Zero-point correction 0.263697 Eh
Thermal correction to Energy 0.286014 Eh
Thermal correction to Enthalpy 0.286959 Eh
Thermal correction to Gibbs Free Energy 0.206804 Eh
Sum of electronic and zero-point Energies -1560.335723 Eh
Sum of electronic and thermal Energies -1560.313405 Eh
Sum of electronic and thermal Enthalpies -1560.312461 Eh
Sum of electronic and thermal Free Energies -1560.392616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2059 2.4081 -0.1305 4.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0275 -103.2584 -135.6358 -16.4326 2.7531 2.6367

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