GENERAL INFO

Title: 000257795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.295206954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -3.2147 2.4545 4.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8569 -101.6080 -95.8494 13.1876 -8.1962 -4.0231

JOB |

Energies

Energy Value Units
SCF Done: -775.295252486 Eh
Zero-point correction 0.179370 Eh
Thermal correction to Energy 0.193740 Eh
Thermal correction to Enthalpy 0.194684 Eh
Thermal correction to Gibbs Free Energy 0.135334 Eh
Sum of electronic and zero-point Energies -775.115883 Eh
Sum of electronic and thermal Energies -775.101513 Eh
Sum of electronic and thermal Enthalpies -775.100568 Eh
Sum of electronic and thermal Free Energies -775.159918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0307 3.8450 -0.7805 4.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1506 -88.3516 -100.0951 -17.6413 -2.9802 0.0991

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