GENERAL INFO

Title: 000296471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189722
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: -716.593562539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 -1.8495 0.0008 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6891 -80.3591 -83.2262 5.8724 0.0005 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -716.593561428 Eh
Zero-point correction 0.182383 Eh
Thermal correction to Energy 0.195157 Eh
Thermal correction to Enthalpy 0.196101 Eh
Thermal correction to Gibbs Free Energy 0.143086 Eh
Sum of electronic and zero-point Energies -716.411178 Eh
Sum of electronic and thermal Energies -716.398405 Eh
Sum of electronic and thermal Enthalpies -716.397461 Eh
Sum of electronic and thermal Free Energies -716.450476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 -1.8473 0.0008 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8059 -80.3407 -83.2263 6.0893 0.0002 0.0059

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