GENERAL INFO

Title: 000256462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.178066480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 5.0558 -0.0025 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6015 -84.1980 -84.8703 -11.3122 0.0110 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -662.178053790 Eh
Zero-point correction 0.171313 Eh
Thermal correction to Energy 0.183803 Eh
Thermal correction to Enthalpy 0.184747 Eh
Thermal correction to Gibbs Free Energy 0.132125 Eh
Sum of electronic and zero-point Energies -662.006741 Eh
Sum of electronic and thermal Energies -661.994251 Eh
Sum of electronic and thermal Enthalpies -661.993307 Eh
Sum of electronic and thermal Free Energies -662.045929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 5.0629 -0.0025 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1122 -85.1367 -84.8701 -10.4389 0.0111 -0.0034

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