GENERAL INFO

Title: 000243444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O5
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: -944.009530854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0261 -2.0426 1.0699 6.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7549 -84.7266 -100.4711 13.1614 4.2660 2.6473

JOB |

Energies

Energy Value Units
SCF Done: -944.009541424 Eh
Zero-point correction 0.220557 Eh
Thermal correction to Energy 0.238852 Eh
Thermal correction to Enthalpy 0.239796 Eh
Thermal correction to Gibbs Free Energy 0.171643 Eh
Sum of electronic and zero-point Energies -943.788985 Eh
Sum of electronic and thermal Energies -943.770690 Eh
Sum of electronic and thermal Enthalpies -943.769745 Eh
Sum of electronic and thermal Free Energies -943.837899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1501 -1.6017 1.1134 6.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0586 -82.9880 -100.8660 8.8336 3.4543 2.1975

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