GENERAL INFO

Title: 000030674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -701.423470269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 -1.2637 4.2431 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6113 -77.5604 -92.5890 -11.3071 18.3519 -0.7913

JOB |

Energies

Energy Value Units
SCF Done: -701.423478129 Eh
Zero-point correction 0.198465 Eh
Thermal correction to Energy 0.211734 Eh
Thermal correction to Enthalpy 0.212678 Eh
Thermal correction to Gibbs Free Energy 0.156962 Eh
Sum of electronic and zero-point Energies -701.225013 Eh
Sum of electronic and thermal Energies -701.211744 Eh
Sum of electronic and thermal Enthalpies -701.210800 Eh
Sum of electronic and thermal Free Energies -701.266517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 1.9457 -3.9777 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0705 -77.8052 -93.2541 14.0539 -15.7829 2.0306

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