GENERAL INFO

Title: 000101434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82692
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: -695.463318823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2961 0.4056 -0.3601 3.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1244 -68.2760 -82.8159 2.6335 10.1056 2.6027

JOB |

Energies

Energy Value Units
SCF Done: -695.463320248 Eh
Zero-point correction 0.172447 Eh
Thermal correction to Energy 0.185322 Eh
Thermal correction to Enthalpy 0.186266 Eh
Thermal correction to Gibbs Free Energy 0.133036 Eh
Sum of electronic and zero-point Energies -695.290873 Eh
Sum of electronic and thermal Energies -695.277998 Eh
Sum of electronic and thermal Enthalpies -695.277054 Eh
Sum of electronic and thermal Free Energies -695.330285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1695 0.9903 -0.3648 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5814 -66.4417 -83.1303 1.6984 10.2654 2.1630

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