GENERAL INFO

Title: 000112228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 8 P 2 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: -1973.30684884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4566 -2.1160 -0.6308 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5557 -139.3212 -132.0094 -15.4130 -5.7050 -16.6328

JOB |

Energies

Energy Value Units
SCF Done: -1973.30677733 Eh
Zero-point correction 0.233786 Eh
Thermal correction to Energy 0.254779 Eh
Thermal correction to Enthalpy 0.255723 Eh
Thermal correction to Gibbs Free Energy 0.184236 Eh
Sum of electronic and zero-point Energies -1973.072991 Eh
Sum of electronic and thermal Energies -1973.051998 Eh
Sum of electronic and thermal Enthalpies -1973.051054 Eh
Sum of electronic and thermal Free Energies -1973.122542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2476 -0.4557 0.3968 3.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6486 -124.0694 -133.4581 1.2902 -11.2675 9.8045

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