GENERAL INFO

Title: 000091209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59212
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: -695.508341489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 -4.5730 1.0162 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9451 -82.3300 -77.8124 9.0338 -8.6536 3.1586

JOB |

Energies

Energy Value Units
SCF Done: -695.508342109 Eh
Zero-point correction 0.174380 Eh
Thermal correction to Energy 0.186271 Eh
Thermal correction to Enthalpy 0.187215 Eh
Thermal correction to Gibbs Free Energy 0.134320 Eh
Sum of electronic and zero-point Energies -695.333962 Eh
Sum of electronic and thermal Energies -695.322071 Eh
Sum of electronic and thermal Enthalpies -695.321127 Eh
Sum of electronic and thermal Free Energies -695.374022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4783 4.6707 -0.3045 4.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7963 -84.3716 -76.0144 10.8302 3.7610 0.1461

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