GENERAL INFO

Title: 000280819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18NO4PS
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: -1599.84493386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2180 0.7975 -4.1607 5.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7299 -123.1540 -134.8609 -16.3809 -6.0462 -1.3901

JOB |

Energies

Energy Value Units
SCF Done: -1599.84497070 Eh
Zero-point correction 0.288889 Eh
Thermal correction to Energy 0.312367 Eh
Thermal correction to Enthalpy 0.313312 Eh
Thermal correction to Gibbs Free Energy 0.232666 Eh
Sum of electronic and zero-point Energies -1599.556082 Eh
Sum of electronic and thermal Energies -1599.532603 Eh
Sum of electronic and thermal Enthalpies -1599.531659 Eh
Sum of electronic and thermal Free Energies -1599.612305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6849 1.5165 4.4571 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0807 -126.1905 -134.9142 18.7022 -4.4436 -1.6604

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