GENERAL INFO

Title: 000262559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O7
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: -1077.05857444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0891 5.4694 3.1213 9.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4625 -126.3361 -113.4143 -15.3960 -4.4573 -5.7522

JOB |

Energies

Energy Value Units
SCF Done: -1077.05857815 Eh
Zero-point correction 0.218667 Eh
Thermal correction to Energy 0.237455 Eh
Thermal correction to Enthalpy 0.238400 Eh
Thermal correction to Gibbs Free Energy 0.170222 Eh
Sum of electronic and zero-point Energies -1076.839911 Eh
Sum of electronic and thermal Energies -1076.821123 Eh
Sum of electronic and thermal Enthalpies -1076.820178 Eh
Sum of electronic and thermal Free Energies -1076.888356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2005 -5.9359 1.6798 9.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7435 -127.2049 -111.9705 -15.8058 3.9910 3.7684

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