GENERAL INFO

Title: 000154214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97834
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: -663.327975469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5819 -1.2044 2.4010 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8979 -95.4172 -73.4069 -4.6629 -7.6512 -6.5902

JOB |

Energies

Energy Value Units
SCF Done: -663.328005337 Eh
Zero-point correction 0.192126 Eh
Thermal correction to Energy 0.205801 Eh
Thermal correction to Enthalpy 0.206745 Eh
Thermal correction to Gibbs Free Energy 0.150257 Eh
Sum of electronic and zero-point Energies -663.135879 Eh
Sum of electronic and thermal Energies -663.122204 Eh
Sum of electronic and thermal Enthalpies -663.121260 Eh
Sum of electronic and thermal Free Energies -663.177749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4247 -1.4841 -2.4082 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8395 -94.2828 -72.3683 6.4479 -7.4040 3.2979

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