GENERAL INFO

Title: 000261564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2
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: -812.047941008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6697 -2.7870 0.6093 3.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3454 -106.7708 -100.1000 3.0934 2.3267 -2.4125

JOB |

Energies

Energy Value Units
SCF Done: -812.047931279 Eh
Zero-point correction 0.235503 Eh
Thermal correction to Energy 0.250284 Eh
Thermal correction to Enthalpy 0.251228 Eh
Thermal correction to Gibbs Free Energy 0.192917 Eh
Sum of electronic and zero-point Energies -811.812428 Eh
Sum of electronic and thermal Energies -811.797648 Eh
Sum of electronic and thermal Enthalpies -811.796703 Eh
Sum of electronic and thermal Free Energies -811.855014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1275 -2.7982 1.3497 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2401 -108.3778 -98.6304 1.2254 3.4041 -0.9324

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