GENERAL INFO

Title: 2U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O11P2S
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2446.67236260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6078 -5.5999 5.5265 10.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.1421 -239.3944 -217.8172 10.3950 14.7552 -4.6097

JOB |

Energies

Energy Value Units
SCF Done: -2446.67236260 Eh
Zero-point correction 0.312296 Eh
Thermal correction to Energy 0.339490 Eh
Thermal correction to Enthalpy 0.340434 Eh
Thermal correction to Gibbs Free Energy 0.250177 Eh
Sum of electronic and zero-point Energies -2446.360066 Eh
Sum of electronic and thermal Energies -2446.332873 Eh
Sum of electronic and thermal Enthalpies -2446.331929 Eh
Sum of electronic and thermal Free Energies -2446.422186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6078 -5.5999 5.5265 10.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.1421 -239.3944 -217.8172 10.3950 14.7552 -4.6097

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