GENERAL INFO

Title: 000207977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 2 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: -1689.89895768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9304 0.7149 -3.5286 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8477 -151.2025 -134.4741 -3.4758 3.2619 -5.3970

JOB |

Energies

Energy Value Units
SCF Done: -1689.89892814 Eh
Zero-point correction 0.264375 Eh
Thermal correction to Energy 0.287037 Eh
Thermal correction to Enthalpy 0.287981 Eh
Thermal correction to Gibbs Free Energy 0.206839 Eh
Sum of electronic and zero-point Energies -1689.634553 Eh
Sum of electronic and thermal Energies -1689.611891 Eh
Sum of electronic and thermal Enthalpies -1689.610947 Eh
Sum of electronic and thermal Free Energies -1689.692089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0484 -0.7200 3.3913 5.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9962 -150.2985 -134.8707 3.9623 -0.1431 -6.4516

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