GENERAL INFO

Title: 000198318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 4 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: -1539.76552387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4728 -1.6063 0.5854 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0926 -105.2485 -129.5051 8.2710 0.3938 1.5426

JOB |

Energies

Energy Value Units
SCF Done: -1539.76544356 Eh
Zero-point correction 0.268566 Eh
Thermal correction to Energy 0.290200 Eh
Thermal correction to Enthalpy 0.291144 Eh
Thermal correction to Gibbs Free Energy 0.214920 Eh
Sum of electronic and zero-point Energies -1539.496878 Eh
Sum of electronic and thermal Energies -1539.475243 Eh
Sum of electronic and thermal Enthalpies -1539.474299 Eh
Sum of electronic and thermal Free Energies -1539.550524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3781 -1.7280 -0.6268 3.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8085 -105.7281 -129.2912 -7.3118 1.8996 -2.5421

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