GENERAL INFO

Title: 000163683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 2 O 6 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: -1497.27007266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0852 0.1473 -2.4921 3.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7144 -94.8975 -108.5861 7.3382 -2.2200 -9.9515

JOB |

Energies

Energy Value Units
SCF Done: -1497.26997431 Eh
Zero-point correction 0.199570 Eh
Thermal correction to Energy 0.218875 Eh
Thermal correction to Enthalpy 0.219819 Eh
Thermal correction to Gibbs Free Energy 0.150638 Eh
Sum of electronic and zero-point Energies -1497.070404 Eh
Sum of electronic and thermal Energies -1497.051100 Eh
Sum of electronic and thermal Enthalpies -1497.050156 Eh
Sum of electronic and thermal Free Energies -1497.119337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 0.4196 -2.5224 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9252 -99.6685 -104.4509 5.8712 3.7898 12.5492

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