GENERAL INFO

Title: 000227044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O3
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: -942.466295608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 0.3890 -0.3681 0.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5093 -117.7931 -108.6940 4.4238 -6.9535 4.4047

JOB |

Energies

Energy Value Units
SCF Done: -942.466289519 Eh
Zero-point correction 0.256103 Eh
Thermal correction to Energy 0.273296 Eh
Thermal correction to Enthalpy 0.274240 Eh
Thermal correction to Gibbs Free Energy 0.210900 Eh
Sum of electronic and zero-point Energies -942.210187 Eh
Sum of electronic and thermal Energies -942.192994 Eh
Sum of electronic and thermal Enthalpies -942.192049 Eh
Sum of electronic and thermal Free Energies -942.255389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2571 -0.3821 0.3755 0.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4777 -117.4940 -109.1633 -5.4752 6.3624 4.3095

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