GENERAL INFO

Title: 000293724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O6
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: -1230.32044539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1224 6.3217 0.9301 7.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2747 -149.6885 -137.5127 -9.2093 -4.3396 1.2996

JOB |

Energies

Energy Value Units
SCF Done: -1230.32038165 Eh
Zero-point correction 0.334232 Eh
Thermal correction to Energy 0.357665 Eh
Thermal correction to Enthalpy 0.358610 Eh
Thermal correction to Gibbs Free Energy 0.278329 Eh
Sum of electronic and zero-point Energies -1229.986150 Eh
Sum of electronic and thermal Energies -1229.962716 Eh
Sum of electronic and thermal Enthalpies -1229.961772 Eh
Sum of electronic and thermal Free Energies -1230.042052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1344 -6.2974 1.0492 7.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1177 -150.6696 -138.2952 -9.6347 3.8908 0.6495

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