GENERAL INFO

Title: 000259452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4
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: -962.308232021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7979 -2.0806 -3.1143 5.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8523 -102.6748 -113.9882 8.0932 14.6414 0.3928

JOB |

Energies

Energy Value Units
SCF Done: -962.308224662 Eh
Zero-point correction 0.243337 Eh
Thermal correction to Energy 0.260217 Eh
Thermal correction to Enthalpy 0.261161 Eh
Thermal correction to Gibbs Free Energy 0.198459 Eh
Sum of electronic and zero-point Energies -962.064888 Eh
Sum of electronic and thermal Energies -962.048008 Eh
Sum of electronic and thermal Enthalpies -962.047064 Eh
Sum of electronic and thermal Free Energies -962.109765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0586 3.4608 0.0099 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1847 -112.9123 -106.2455 -16.5082 -0.7726 -4.9794

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