GENERAL INFO

Title: 000237301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N5O3
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: -771.836416233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5695 8.3065 1.3533 15.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7418 -84.4417 -87.4092 8.4724 -5.9544 -2.8354

JOB |

Energies

Energy Value Units
SCF Done: -771.836389153 Eh
Zero-point correction 0.197538 Eh
Thermal correction to Energy 0.213315 Eh
Thermal correction to Enthalpy 0.214259 Eh
Thermal correction to Gibbs Free Energy 0.153114 Eh
Sum of electronic and zero-point Energies -771.638851 Eh
Sum of electronic and thermal Energies -771.623075 Eh
Sum of electronic and thermal Enthalpies -771.622130 Eh
Sum of electronic and thermal Free Energies -771.683275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2880 -11.8852 1.1414 15.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2795 -91.0235 -87.3581 9.6138 6.4644 0.9271

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