GENERAL INFO

Title: 000000639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 4
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: -907.009922416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1548 3.4997 -2.3536 16.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2235 -103.8039 -96.6017 -0.8246 -12.9105 5.1666

JOB |

Energies

Energy Value Units
SCF Done: -907.009888025 Eh
Zero-point correction 0.226020 Eh
Thermal correction to Energy 0.242000 Eh
Thermal correction to Enthalpy 0.242944 Eh
Thermal correction to Gibbs Free Energy 0.181244 Eh
Sum of electronic and zero-point Energies -906.783868 Eh
Sum of electronic and thermal Energies -906.767888 Eh
Sum of electronic and thermal Enthalpies -906.766944 Eh
Sum of electronic and thermal Free Energies -906.828644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2199 2.5824 -3.0017 16.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6926 -93.1226 -105.6914 -4.7350 -10.1435 5.3203

Report data Creative Commons License
This HTML file Creative Commons License