GENERAL INFO

Title: 000121858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -698.241675690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0119 -0.1197 -1.0200 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4565 -91.7657 -70.7502 8.2593 -2.4642 -3.2690

JOB |

Energies

Energy Value Units
SCF Done: -698.241670752 Eh
Zero-point correction 0.163505 Eh
Thermal correction to Energy 0.175752 Eh
Thermal correction to Enthalpy 0.176696 Eh
Thermal correction to Gibbs Free Energy 0.123941 Eh
Sum of electronic and zero-point Energies -698.078166 Eh
Sum of electronic and thermal Energies -698.065919 Eh
Sum of electronic and thermal Enthalpies -698.064975 Eh
Sum of electronic and thermal Free Energies -698.117730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2925 -2.0526 0.8115 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1767 -81.2308 -70.0663 -5.1453 -0.1222 3.1066

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