GENERAL INFO

Title: 000035172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -868.994728590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9293 0.0003 0.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9023 -68.6154 -96.3696 0.0000 0.0092 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -868.994728591 Eh
Zero-point correction 0.216161 Eh
Thermal correction to Energy 0.232113 Eh
Thermal correction to Enthalpy 0.233057 Eh
Thermal correction to Gibbs Free Energy 0.171878 Eh
Sum of electronic and zero-point Energies -868.778567 Eh
Sum of electronic and thermal Energies -868.762616 Eh
Sum of electronic and thermal Enthalpies -868.761672 Eh
Sum of electronic and thermal Free Energies -868.822850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9293 0.0002 0.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9023 -68.8661 -96.3696 0.0003 0.0116 0.0008

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