GENERAL INFO

Title: 000000228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 10 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: -2152.75903147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7420 0.5161 1.9828 8.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3499 -162.6308 -184.3207 1.7245 -14.0041 -2.9004

JOB |

Energies

Energy Value Units
SCF Done: -2152.75907714 Eh
Zero-point correction 0.274412 Eh
Thermal correction to Energy 0.301093 Eh
Thermal correction to Enthalpy 0.302037 Eh
Thermal correction to Gibbs Free Energy 0.215381 Eh
Sum of electronic and zero-point Energies -2152.484665 Eh
Sum of electronic and thermal Energies -2152.457984 Eh
Sum of electronic and thermal Enthalpies -2152.457040 Eh
Sum of electronic and thermal Free Energies -2152.543697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4620 1.7833 2.2993 8.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4823 -170.5971 -173.8021 12.1155 8.0313 -9.8496

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