GENERAL INFO

Title: 000202444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.300070109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9843 1.4395 -1.0363 11.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4217 -76.8962 -83.2132 0.9852 -0.5183 -2.7760

JOB |

Energies

Energy Value Units
SCF Done: -663.300068074 Eh
Zero-point correction 0.192176 Eh
Thermal correction to Energy 0.205817 Eh
Thermal correction to Enthalpy 0.206761 Eh
Thermal correction to Gibbs Free Energy 0.150553 Eh
Sum of electronic and zero-point Energies -663.107892 Eh
Sum of electronic and thermal Energies -663.094251 Eh
Sum of electronic and thermal Enthalpies -663.093307 Eh
Sum of electronic and thermal Free Energies -663.149515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9928 1.7169 0.0101 11.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2050 -75.7130 -84.2485 -0.8854 0.0061 -0.0071

Report data Creative Commons License
This HTML file Creative Commons License