GENERAL INFO

Title: 000158953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 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: -1589.32716283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0001 -4.2557 -0.6092 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7109 -112.9515 -118.0389 2.7318 15.4214 9.8655

JOB |

Energies

Energy Value Units
SCF Done: -1589.32721590 Eh
Zero-point correction 0.198642 Eh
Thermal correction to Energy 0.220315 Eh
Thermal correction to Enthalpy 0.221259 Eh
Thermal correction to Gibbs Free Energy 0.145407 Eh
Sum of electronic and zero-point Energies -1589.128574 Eh
Sum of electronic and thermal Energies -1589.106901 Eh
Sum of electronic and thermal Enthalpies -1589.105957 Eh
Sum of electronic and thermal Free Energies -1589.181809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0474 3.6744 2.1888 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3703 -103.7018 -122.6657 10.7934 -12.0813 -1.3830

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