GENERAL INFO

Title: 000074130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 5 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: -1597.63553930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5715 1.1641 0.5562 6.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1883 -111.2338 -135.1842 -6.4940 -2.0841 6.5558

JOB |

Energies

Energy Value Units
SCF Done: -1597.63553565 Eh
Zero-point correction 0.262180 Eh
Thermal correction to Energy 0.284392 Eh
Thermal correction to Enthalpy 0.285336 Eh
Thermal correction to Gibbs Free Energy 0.208095 Eh
Sum of electronic and zero-point Energies -1597.373355 Eh
Sum of electronic and thermal Energies -1597.351144 Eh
Sum of electronic and thermal Enthalpies -1597.350200 Eh
Sum of electronic and thermal Free Energies -1597.427441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5625 1.2072 -0.5678 6.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9662 -111.7708 -134.8489 7.6070 -1.9467 -7.0164

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