GENERAL INFO

Title: 000250437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.164606439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7583 -2.7383 2.6782 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4476 -103.9697 -102.5615 -13.2063 -1.6911 -10.7267

JOB |

Energies

Energy Value Units
SCF Done: -887.164650051 Eh
Zero-point correction 0.240053 Eh
Thermal correction to Energy 0.255884 Eh
Thermal correction to Enthalpy 0.256828 Eh
Thermal correction to Gibbs Free Energy 0.195995 Eh
Sum of electronic and zero-point Energies -886.924597 Eh
Sum of electronic and thermal Energies -886.908766 Eh
Sum of electronic and thermal Enthalpies -886.907822 Eh
Sum of electronic and thermal Free Energies -886.968655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8267 3.4188 -1.6552 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1377 -96.9380 -107.2039 13.8644 6.0281 -8.7321

Report data Creative Commons License
This HTML file Creative Commons License