GENERAL INFO

Title: 000072246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.176775069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4182 1.3248 -0.8252 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9044 -107.1400 -110.4699 18.6240 -4.4456 -6.1838

JOB |

Energies

Energy Value Units
SCF Done: -887.176857586 Eh
Zero-point correction 0.239610 Eh
Thermal correction to Energy 0.255534 Eh
Thermal correction to Enthalpy 0.256478 Eh
Thermal correction to Gibbs Free Energy 0.195497 Eh
Sum of electronic and zero-point Energies -886.937247 Eh
Sum of electronic and thermal Energies -886.921324 Eh
Sum of electronic and thermal Enthalpies -886.920379 Eh
Sum of electronic and thermal Free Energies -886.981360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5027 -1.2412 -0.8050 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9416 -108.7393 -110.3376 17.9137 4.0813 5.1596

Report data Creative Commons License
This HTML file Creative Commons License