GENERAL INFO

Title: 000207388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -642.832718483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4002 -4.4799 0.9601 7.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2115 -66.1555 -66.1214 -5.4150 4.4712 -3.4110

JOB |

Energies

Energy Value Units
SCF Done: -642.832644031 Eh
Zero-point correction 0.211241 Eh
Thermal correction to Energy 0.224076 Eh
Thermal correction to Enthalpy 0.225020 Eh
Thermal correction to Gibbs Free Energy 0.171173 Eh
Sum of electronic and zero-point Energies -642.621403 Eh
Sum of electronic and thermal Energies -642.608568 Eh
Sum of electronic and thermal Enthalpies -642.607624 Eh
Sum of electronic and thermal Free Energies -642.661471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 4.2087 1.8148 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1601 -62.4591 -69.7802 7.4309 -0.1516 -0.8524

Report data Creative Commons License
This HTML file Creative Commons License