GENERAL INFO

Title: 000123400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1636.90956436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4129 0.2964 -0.3454 7.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1876 -113.5863 -140.8981 -0.5693 -0.2389 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -1636.90957316 Eh
Zero-point correction 0.289706 Eh
Thermal correction to Energy 0.313216 Eh
Thermal correction to Enthalpy 0.314161 Eh
Thermal correction to Gibbs Free Energy 0.231909 Eh
Sum of electronic and zero-point Energies -1636.619868 Eh
Sum of electronic and thermal Energies -1636.596357 Eh
Sum of electronic and thermal Enthalpies -1636.595413 Eh
Sum of electronic and thermal Free Energies -1636.677664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3822 0.6070 -0.5390 7.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3388 -113.7332 -140.8092 -2.6948 -0.2574 -0.1008

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