GENERAL INFO

Title: 000095189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.342704214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1943 -10.2748 -1.2234 13.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6796 -71.8211 -77.3893 13.1214 0.3809 -0.1291

JOB |

Energies

Energy Value Units
SCF Done: -620.342690349 Eh
Zero-point correction 0.167192 Eh
Thermal correction to Energy 0.179417 Eh
Thermal correction to Enthalpy 0.180361 Eh
Thermal correction to Gibbs Free Energy 0.127975 Eh
Sum of electronic and zero-point Energies -620.175498 Eh
Sum of electronic and thermal Energies -620.163274 Eh
Sum of electronic and thermal Enthalpies -620.162330 Eh
Sum of electronic and thermal Free Energies -620.214716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1662 10.2688 -1.4420 13.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9200 -74.0356 -77.3617 14.7881 -0.8614 -0.0550

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