GENERAL INFO

Title: 000260939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -852.819607196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2005 -3.8402 -0.0133 9.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2124 -113.2997 -98.8203 -8.7311 0.2032 0.1556

JOB |

Energies

Energy Value Units
SCF Done: -852.819628876 Eh
Zero-point correction 0.229438 Eh
Thermal correction to Energy 0.245969 Eh
Thermal correction to Enthalpy 0.246913 Eh
Thermal correction to Gibbs Free Energy 0.183351 Eh
Sum of electronic and zero-point Energies -852.590191 Eh
Sum of electronic and thermal Energies -852.573660 Eh
Sum of electronic and thermal Enthalpies -852.572716 Eh
Sum of electronic and thermal Free Energies -852.636278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2602 -3.7104 -0.0051 9.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4234 -113.5558 -98.8180 8.2390 -0.0045 0.0021

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