GENERAL INFO

Title: 000074698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 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: -1957.48078439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7615 -0.7088 -2.1569 6.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2063 -120.7618 -143.7488 5.2612 18.8651 -2.0105

JOB |

Energies

Energy Value Units
SCF Done: -1957.48076807 Eh
Zero-point correction 0.256215 Eh
Thermal correction to Energy 0.279866 Eh
Thermal correction to Enthalpy 0.280810 Eh
Thermal correction to Gibbs Free Energy 0.198480 Eh
Sum of electronic and zero-point Energies -1957.224553 Eh
Sum of electronic and thermal Energies -1957.200902 Eh
Sum of electronic and thermal Enthalpies -1957.199958 Eh
Sum of electronic and thermal Free Energies -1957.282288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7779 -0.6599 2.1285 6.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0113 -120.6588 -144.1139 -5.4364 19.6296 2.2790

Report data Creative Commons License
This HTML file Creative Commons License