GENERAL INFO

Title: guanosine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492899
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H17N5O11P2
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: -2251.45499789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0678 -0.1020 7.0811 17.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8124 -275.9940 -204.3174 -21.5964 -51.4364 -11.0292

JOB |

Energies

Energy Value Units
SCF Done: -2251.45499789 Eh
Zero-point correction 0.344390 Eh
Thermal correction to Energy 0.373757 Eh
Thermal correction to Enthalpy 0.374701 Eh
Thermal correction to Gibbs Free Energy 0.278505 Eh
Sum of electronic and zero-point Energies -2251.110608 Eh
Sum of electronic and thermal Energies -2251.081241 Eh
Sum of electronic and thermal Enthalpies -2251.080297 Eh
Sum of electronic and thermal Free Energies -2251.176493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0678 -0.1020 7.0811 17.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8124 -275.9940 -204.3174 -21.5964 -51.4364 -11.0292

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