GENERAL INFO

Title: 000295719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.537780168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7813 -0.9967 0.0243 3.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9142 -85.1383 -82.2981 -4.1582 -1.8050 -3.5318

JOB |

Energies

Energy Value Units
SCF Done: -716.537772679 Eh
Zero-point correction 0.181417 Eh
Thermal correction to Energy 0.195662 Eh
Thermal correction to Enthalpy 0.196606 Eh
Thermal correction to Gibbs Free Energy 0.138897 Eh
Sum of electronic and zero-point Energies -716.356356 Eh
Sum of electronic and thermal Energies -716.342111 Eh
Sum of electronic and thermal Enthalpies -716.341167 Eh
Sum of electronic and thermal Free Energies -716.398876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7934 0.8657 0.3922 3.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0084 -87.8477 -79.8693 -3.7841 -0.3122 0.2095

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