GENERAL INFO

Title: 000259340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O4
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: -831.001936953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2885 0.9159 -0.9791 5.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3726 -95.3408 -93.2111 -3.4097 -8.9071 0.4611

JOB |

Energies

Energy Value Units
SCF Done: -831.001983534 Eh
Zero-point correction 0.215895 Eh
Thermal correction to Energy 0.231742 Eh
Thermal correction to Enthalpy 0.232686 Eh
Thermal correction to Gibbs Free Energy 0.170665 Eh
Sum of electronic and zero-point Energies -830.786089 Eh
Sum of electronic and thermal Energies -830.770242 Eh
Sum of electronic and thermal Enthalpies -830.769298 Eh
Sum of electronic and thermal Free Energies -830.831319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2969 -0.7059 1.1019 5.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8825 -95.2553 -94.1929 6.3374 6.8088 0.6854

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