GENERAL INFO

Title: 000289652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183225
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: -813.233534334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5447 -2.4477 0.0814 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8004 -109.3456 -94.2582 -4.3216 2.3103 2.2681

JOB |

Energies

Energy Value Units
SCF Done: -813.233531815 Eh
Zero-point correction 0.256994 Eh
Thermal correction to Energy 0.273680 Eh
Thermal correction to Enthalpy 0.274624 Eh
Thermal correction to Gibbs Free Energy 0.210074 Eh
Sum of electronic and zero-point Energies -812.976537 Eh
Sum of electronic and thermal Energies -812.959852 Eh
Sum of electronic and thermal Enthalpies -812.958908 Eh
Sum of electronic and thermal Free Energies -813.023458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5458 -2.4316 0.2849 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5229 -108.9565 -94.6894 -3.5563 2.5883 3.4633

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