GENERAL INFO

Title: 000136945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -663.329300071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0126 0.1161 1.6159 11.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4906 -80.9471 -79.1240 -3.6535 -6.4172 2.5224

JOB |

Energies

Energy Value Units
SCF Done: -663.329294075 Eh
Zero-point correction 0.192549 Eh
Thermal correction to Energy 0.206238 Eh
Thermal correction to Enthalpy 0.207183 Eh
Thermal correction to Gibbs Free Energy 0.150908 Eh
Sum of electronic and zero-point Energies -663.136745 Eh
Sum of electronic and thermal Energies -663.123056 Eh
Sum of electronic and thermal Enthalpies -663.122112 Eh
Sum of electronic and thermal Free Energies -663.178386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0706 -1.0549 -0.4845 11.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4281 -77.7485 -82.7812 7.1074 2.0019 0.5543

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