GENERAL INFO

Title: 000201495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 5 P 1 S 2
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: -2089.00656410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8443 -1.6388 -2.4979 7.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5396 -148.0059 -155.6615 -19.6928 -7.5976 -1.6190

JOB |

Energies

Energy Value Units
SCF Done: -2089.00674844 Eh
Zero-point correction 0.288039 Eh
Thermal correction to Energy 0.313009 Eh
Thermal correction to Enthalpy 0.313953 Eh
Thermal correction to Gibbs Free Energy 0.229371 Eh
Sum of electronic and zero-point Energies -2088.718710 Eh
Sum of electronic and thermal Energies -2088.693740 Eh
Sum of electronic and thermal Enthalpies -2088.692795 Eh
Sum of electronic and thermal Free Energies -2088.777378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7742 -1.7367 2.6186 7.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5407 -154.9474 -145.9018 -5.0557 16.0238 3.4808

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