GENERAL INFO

Title: 000295917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O3
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: -732.653108468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9243 2.5671 -2.9872 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9354 -88.4231 -91.9738 7.1766 -1.5499 6.3069

JOB |

Energies

Energy Value Units
SCF Done: -732.653122362 Eh
Zero-point correction 0.170807 Eh
Thermal correction to Energy 0.184280 Eh
Thermal correction to Enthalpy 0.185224 Eh
Thermal correction to Gibbs Free Energy 0.130586 Eh
Sum of electronic and zero-point Energies -732.482315 Eh
Sum of electronic and thermal Energies -732.468843 Eh
Sum of electronic and thermal Enthalpies -732.467899 Eh
Sum of electronic and thermal Free Energies -732.522536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 3.7533 0.0130 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9634 -96.6790 -84.0910 -3.3717 0.0640 -0.0176

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