GENERAL INFO

Title: 000150323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 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: -783.194536556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7547 -3.8569 3.7632 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4673 -77.1279 -78.1581 -3.2139 3.2917 -11.1853

JOB |

Energies

Energy Value Units
SCF Done: -783.194532133 Eh
Zero-point correction 0.109029 Eh
Thermal correction to Energy 0.121220 Eh
Thermal correction to Enthalpy 0.122164 Eh
Thermal correction to Gibbs Free Energy 0.070379 Eh
Sum of electronic and zero-point Energies -783.085503 Eh
Sum of electronic and thermal Energies -783.073312 Eh
Sum of electronic and thermal Enthalpies -783.072368 Eh
Sum of electronic and thermal Free Energies -783.124153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7197 -3.8528 3.7835 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5875 -77.2558 -78.1004 -2.9353 3.0720 -11.1541

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