GENERAL INFO

Title: 000000776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 1
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: -474.094160643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9704 1.2489 -0.2935 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7955 -57.5845 -59.4928 -9.4098 -2.6912 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -474.094185027 Eh
Zero-point correction 0.175569 Eh
Thermal correction to Energy 0.185114 Eh
Thermal correction to Enthalpy 0.186058 Eh
Thermal correction to Gibbs Free Energy 0.140828 Eh
Sum of electronic and zero-point Energies -473.918616 Eh
Sum of electronic and thermal Energies -473.909071 Eh
Sum of electronic and thermal Enthalpies -473.908127 Eh
Sum of electronic and thermal Free Energies -473.953357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9599 -1.3152 -0.2008 6.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0334 -57.2472 -59.5356 -9.3317 3.4033 0.1721

Report data Creative Commons License
This HTML file Creative Commons License