GENERAL INFO

Title: 000095925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 2
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: -584.807583303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3083 1.6432 0.2805 9.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4275 -63.7973 -72.0977 -1.1791 -0.4973 0.0957

JOB |

Energies

Energy Value Units
SCF Done: -584.807581810 Eh
Zero-point correction 0.137682 Eh
Thermal correction to Energy 0.148196 Eh
Thermal correction to Enthalpy 0.149140 Eh
Thermal correction to Gibbs Free Energy 0.100979 Eh
Sum of electronic and zero-point Energies -584.669899 Eh
Sum of electronic and thermal Energies -584.659386 Eh
Sum of electronic and thermal Enthalpies -584.658442 Eh
Sum of electronic and thermal Free Energies -584.706603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3106 1.6536 0.0091 9.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9748 -63.7730 -72.1187 1.1934 0.0704 0.0097

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