GENERAL INFO

Title: 000158931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -736.472657760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -2.2904 0.0894 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0547 -99.2521 -76.1534 0.1504 0.3190 2.5411

JOB |

Energies

Energy Value Units
SCF Done: -736.472652720 Eh
Zero-point correction 0.168814 Eh
Thermal correction to Energy 0.182303 Eh
Thermal correction to Enthalpy 0.183247 Eh
Thermal correction to Gibbs Free Energy 0.128064 Eh
Sum of electronic and zero-point Energies -736.303839 Eh
Sum of electronic and thermal Energies -736.290350 Eh
Sum of electronic and thermal Enthalpies -736.289406 Eh
Sum of electronic and thermal Free Energies -736.344589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 2.2894 0.1150 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0737 -99.1447 -76.1983 0.0057 0.0320 -2.8373

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