GENERAL INFO

Title: 000280769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O3
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: -850.346576820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1603 6.0284 8.4138 10.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4691 -99.6870 -106.6977 23.1059 0.2990 0.9318

JOB |

Energies

Energy Value Units
SCF Done: -850.346554885 Eh
Zero-point correction 0.253470 Eh
Thermal correction to Energy 0.272011 Eh
Thermal correction to Enthalpy 0.272955 Eh
Thermal correction to Gibbs Free Energy 0.203816 Eh
Sum of electronic and zero-point Energies -850.093085 Eh
Sum of electronic and thermal Energies -850.074544 Eh
Sum of electronic and thermal Enthalpies -850.073600 Eh
Sum of electronic and thermal Free Energies -850.142739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4364 -10.2482 0.5386 10.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1658 -100.3155 -105.8406 -14.9944 16.6237 0.6124

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