GENERAL INFO

Title: 000096567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -524.809977939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2280 -2.0958 -0.0726 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3368 -59.0107 -54.9889 -5.0635 0.5553 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -524.809977382 Eh
Zero-point correction 0.115324 Eh
Thermal correction to Energy 0.125011 Eh
Thermal correction to Enthalpy 0.125956 Eh
Thermal correction to Gibbs Free Energy 0.079645 Eh
Sum of electronic and zero-point Energies -524.694654 Eh
Sum of electronic and thermal Energies -524.684966 Eh
Sum of electronic and thermal Enthalpies -524.684022 Eh
Sum of electronic and thermal Free Energies -524.730332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3469 -2.0218 0.0618 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1913 -58.8074 -54.9387 4.8312 0.2645 -0.0517

Report data Creative Commons License
This HTML file Creative Commons License