GENERAL INFO

Title: 000074047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.351519641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 -5.0321 1.1724 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3865 -90.9381 -78.1736 -7.7023 2.0145 3.3109

JOB |

Energies

Energy Value Units
SCF Done: -620.351520837 Eh
Zero-point correction 0.168401 Eh
Thermal correction to Energy 0.180102 Eh
Thermal correction to Enthalpy 0.181047 Eh
Thermal correction to Gibbs Free Energy 0.130469 Eh
Sum of electronic and zero-point Energies -620.183120 Eh
Sum of electronic and thermal Energies -620.171418 Eh
Sum of electronic and thermal Enthalpies -620.170474 Eh
Sum of electronic and thermal Free Energies -620.221052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0286 -5.1031 -0.0014 5.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3625 -92.2482 -77.3710 5.8809 0.0140 -0.0064

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