GENERAL INFO

Title: 000073326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 1
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: -642.412675140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5935 0.8451 -0.0603 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2178 -78.1717 -86.4342 12.4190 -0.6523 -0.3722

JOB |

Energies

Energy Value Units
SCF Done: -642.412668167 Eh
Zero-point correction 0.187101 Eh
Thermal correction to Energy 0.199187 Eh
Thermal correction to Enthalpy 0.200131 Eh
Thermal correction to Gibbs Free Energy 0.148376 Eh
Sum of electronic and zero-point Energies -642.225567 Eh
Sum of electronic and thermal Energies -642.213481 Eh
Sum of electronic and thermal Enthalpies -642.212537 Eh
Sum of electronic and thermal Free Energies -642.264292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6013 -0.8039 0.0098 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7111 -78.3750 -86.4515 -12.0978 0.0435 -0.0077

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