GENERAL INFO

Title: 000077321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1673.86645890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4590 -1.4183 -3.1683 4.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4514 -136.1865 -146.9407 -14.8942 9.6566 5.9318

JOB |

Energies

Energy Value Units
SCF Done: -1673.86650610 Eh
Zero-point correction 0.275913 Eh
Thermal correction to Energy 0.298740 Eh
Thermal correction to Enthalpy 0.299684 Eh
Thermal correction to Gibbs Free Energy 0.220645 Eh
Sum of electronic and zero-point Energies -1673.590593 Eh
Sum of electronic and thermal Energies -1673.567766 Eh
Sum of electronic and thermal Enthalpies -1673.566822 Eh
Sum of electronic and thermal Free Energies -1673.645861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 1.3011 -3.2498 4.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6222 -137.1549 -146.9140 -14.7417 -6.1409 -6.5222

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