GENERAL INFO

Title: 000085816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 3
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: -661.247837872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 0.1243 -0.5914 1.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2693 -64.0000 -80.0266 -15.5218 3.3743 6.0745

JOB |

Energies

Energy Value Units
SCF Done: -661.247836529 Eh
Zero-point correction 0.163725 Eh
Thermal correction to Energy 0.176500 Eh
Thermal correction to Enthalpy 0.177444 Eh
Thermal correction to Gibbs Free Energy 0.122984 Eh
Sum of electronic and zero-point Energies -661.084111 Eh
Sum of electronic and thermal Energies -661.071337 Eh
Sum of electronic and thermal Enthalpies -661.070392 Eh
Sum of electronic and thermal Free Energies -661.124853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4765 -0.0799 -0.5532 1.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1642 -64.4960 -80.3635 -15.9032 -3.8984 -6.2722

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