GENERAL INFO

Title: 000068875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 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: -1038.40883194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1188 -8.0742 -0.4486 8.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8450 -134.9261 -120.8172 22.0152 1.6500 -1.7201

JOB |

Energies

Energy Value Units
SCF Done: -1038.40886412 Eh
Zero-point correction 0.252268 Eh
Thermal correction to Energy 0.271568 Eh
Thermal correction to Enthalpy 0.272512 Eh
Thermal correction to Gibbs Free Energy 0.203275 Eh
Sum of electronic and zero-point Energies -1038.156596 Eh
Sum of electronic and thermal Energies -1038.137296 Eh
Sum of electronic and thermal Enthalpies -1038.136352 Eh
Sum of electronic and thermal Free Energies -1038.205589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3273 -8.3449 0.2584 8.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6768 -141.0196 -120.6775 18.4254 -0.3945 0.4455

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