GENERAL INFO

Title: 000091490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.168806083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7115 -3.0561 0.1499 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3393 -48.1069 -57.0877 11.8974 0.6125 -0.3982

JOB |

Energies

Energy Value Units
SCF Done: -525.168830845 Eh
Zero-point correction 0.125575 Eh
Thermal correction to Energy 0.136030 Eh
Thermal correction to Enthalpy 0.136974 Eh
Thermal correction to Gibbs Free Energy 0.088786 Eh
Sum of electronic and zero-point Energies -525.043255 Eh
Sum of electronic and thermal Energies -525.032801 Eh
Sum of electronic and thermal Enthalpies -525.031857 Eh
Sum of electronic and thermal Free Energies -525.080045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 3.0351 -0.0118 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2670 -49.0519 -57.1571 10.0517 0.0321 -0.0203

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