GENERAL INFO

Title: 000147595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.361459501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 5.6175 -1.1609 6.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5746 -71.1191 -83.6810 20.1543 -9.3594 -1.1006

JOB |

Energies

Energy Value Units
SCF Done: -695.361468298 Eh
Zero-point correction 0.169713 Eh
Thermal correction to Energy 0.182855 Eh
Thermal correction to Enthalpy 0.183799 Eh
Thermal correction to Gibbs Free Energy 0.127731 Eh
Sum of electronic and zero-point Energies -695.191756 Eh
Sum of electronic and thermal Energies -695.178613 Eh
Sum of electronic and thermal Enthalpies -695.177669 Eh
Sum of electronic and thermal Free Energies -695.233737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4597 5.7211 1.3824 6.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6691 -70.4635 -82.6469 20.7283 1.1154 1.5838

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