GENERAL INFO

Title: 000297133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O4
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: -868.931230309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3653 1.6813 1.5823 9.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0186 -90.3549 -103.1707 -10.8523 -4.6841 2.9566

JOB |

Energies

Energy Value Units
SCF Done: -868.931236004 Eh
Zero-point correction 0.218518 Eh
Thermal correction to Energy 0.235242 Eh
Thermal correction to Enthalpy 0.236186 Eh
Thermal correction to Gibbs Free Energy 0.173578 Eh
Sum of electronic and zero-point Energies -868.712718 Eh
Sum of electronic and thermal Energies -868.695994 Eh
Sum of electronic and thermal Enthalpies -868.695050 Eh
Sum of electronic and thermal Free Energies -868.757658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3367 2.4008 -0.3183 9.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3320 -91.4737 -102.8995 13.8699 2.2866 3.1535

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