GENERAL INFO

Title: 000051035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -735.072239428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4405 3.0881 -0.0031 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3390 -73.9396 -80.0258 7.7343 -0.0094 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -735.072235454 Eh
Zero-point correction 0.145768 Eh
Thermal correction to Energy 0.156822 Eh
Thermal correction to Enthalpy 0.157766 Eh
Thermal correction to Gibbs Free Energy 0.108630 Eh
Sum of electronic and zero-point Energies -734.926468 Eh
Sum of electronic and thermal Energies -734.915413 Eh
Sum of electronic and thermal Enthalpies -734.914469 Eh
Sum of electronic and thermal Free Energies -734.963606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4777 3.0705 0.0031 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2172 -73.8521 -80.0259 -8.1178 -0.0093 -0.0033

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