GENERAL INFO

Title: 000118845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -587.296443455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1654 4.2474 1.7295 4.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6113 -73.3366 -71.9711 1.8010 2.4691 2.2828

JOB |

Energies

Energy Value Units
SCF Done: -587.296432799 Eh
Zero-point correction 0.182595 Eh
Thermal correction to Energy 0.194994 Eh
Thermal correction to Enthalpy 0.195939 Eh
Thermal correction to Gibbs Free Energy 0.141576 Eh
Sum of electronic and zero-point Energies -587.113838 Eh
Sum of electronic and thermal Energies -587.101438 Eh
Sum of electronic and thermal Enthalpies -587.100494 Eh
Sum of electronic and thermal Free Energies -587.154856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -3.7928 2.5762 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0375 -70.7268 -75.2078 -2.4415 -0.5508 0.0616

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