GENERAL INFO

Title: 000255561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O2
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: -813.200924091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9695 2.3819 -1.0148 7.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6954 -95.6381 -100.3118 6.5872 -2.1851 -0.6575

JOB |

Energies

Energy Value Units
SCF Done: -813.200939622 Eh
Zero-point correction 0.258953 Eh
Thermal correction to Energy 0.273910 Eh
Thermal correction to Enthalpy 0.274854 Eh
Thermal correction to Gibbs Free Energy 0.216069 Eh
Sum of electronic and zero-point Energies -812.941986 Eh
Sum of electronic and thermal Energies -812.927030 Eh
Sum of electronic and thermal Enthalpies -812.926085 Eh
Sum of electronic and thermal Free Energies -812.984871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9663 2.4308 -0.9150 7.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8623 -95.7542 -100.3062 7.1220 -1.7781 -0.4943

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