GENERAL INFO

Title: 000201251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -662.166699890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -1.2973 3.3033 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3491 -75.8679 -84.4716 -5.9287 17.1949 -1.0714

JOB |

Energies

Energy Value Units
SCF Done: -662.166695650 Eh
Zero-point correction 0.170890 Eh
Thermal correction to Energy 0.183552 Eh
Thermal correction to Enthalpy 0.184496 Eh
Thermal correction to Gibbs Free Energy 0.131326 Eh
Sum of electronic and zero-point Energies -661.995806 Eh
Sum of electronic and thermal Energies -661.983144 Eh
Sum of electronic and thermal Enthalpies -661.982200 Eh
Sum of electronic and thermal Free Energies -662.035369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 2.8562 -1.9171 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4990 -81.6140 -83.5666 12.3455 -9.4641 5.8797

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