GENERAL INFO

Title: 000274894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O3
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: -662.518505361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6696 -1.0002 1.6581 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3379 -81.0555 -75.1606 -4.9152 4.8658 0.8633

JOB |

Energies

Energy Value Units
SCF Done: -662.518511035 Eh
Zero-point correction 0.189280 Eh
Thermal correction to Energy 0.202208 Eh
Thermal correction to Enthalpy 0.203152 Eh
Thermal correction to Gibbs Free Energy 0.149283 Eh
Sum of electronic and zero-point Energies -662.329231 Eh
Sum of electronic and thermal Energies -662.316303 Eh
Sum of electronic and thermal Enthalpies -662.315359 Eh
Sum of electronic and thermal Free Energies -662.369228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7251 1.1439 1.4638 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3466 -81.1969 -75.5466 -5.3172 -4.2225 -0.5272

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