GENERAL INFO

Title: 000072717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 3
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: -599.765698768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0465 0.9293 -1.4041 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2308 -57.4975 -68.1197 13.6523 6.8172 -0.5639

JOB |

Energies

Energy Value Units
SCF Done: -599.765690746 Eh
Zero-point correction 0.111947 Eh
Thermal correction to Energy 0.123601 Eh
Thermal correction to Enthalpy 0.124546 Eh
Thermal correction to Gibbs Free Energy 0.073891 Eh
Sum of electronic and zero-point Energies -599.653744 Eh
Sum of electronic and thermal Energies -599.642089 Eh
Sum of electronic and thermal Enthalpies -599.641145 Eh
Sum of electronic and thermal Free Energies -599.691800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9667 -1.2793 1.2959 3.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5095 -60.0452 -68.0219 -12.6399 -7.2171 -1.5793

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