GENERAL INFO

Title: 000248874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.327823357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3610 -0.1622 0.0113 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4438 -103.3133 -88.7680 -20.9490 0.2180 0.2275

JOB |

Energies

Energy Value Units
SCF Done: -700.327825923 Eh
Zero-point correction 0.179357 Eh
Thermal correction to Energy 0.191078 Eh
Thermal correction to Enthalpy 0.192022 Eh
Thermal correction to Gibbs Free Energy 0.141131 Eh
Sum of electronic and zero-point Energies -700.148469 Eh
Sum of electronic and thermal Energies -700.136748 Eh
Sum of electronic and thermal Enthalpies -700.135804 Eh
Sum of electronic and thermal Free Energies -700.186695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3635 -0.0701 0.0017 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3536 -102.4082 -88.7648 -21.8413 -0.0030 0.0000

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