GENERAL INFO

Title: 000237254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.72461053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 0.1652 -0.4500 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7957 -127.9626 -129.1682 17.7195 7.9931 -8.4033

JOB |

Energies

Energy Value Units
SCF Done: -1076.72460063 Eh
Zero-point correction 0.275726 Eh
Thermal correction to Energy 0.294500 Eh
Thermal correction to Enthalpy 0.295444 Eh
Thermal correction to Gibbs Free Energy 0.229145 Eh
Sum of electronic and zero-point Energies -1076.448874 Eh
Sum of electronic and thermal Energies -1076.430101 Eh
Sum of electronic and thermal Enthalpies -1076.429157 Eh
Sum of electronic and thermal Free Energies -1076.495456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 -0.1935 -0.5518 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7816 -127.4224 -128.9751 17.7085 -9.4547 7.5078

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