GENERAL INFO

Title: 000032204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -510.971021174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7766 0.3668 -1.9608 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6968 -61.5686 -63.8677 11.1343 5.6473 3.3188

JOB |

Energies

Energy Value Units
SCF Done: -510.971001199 Eh
Zero-point correction 0.156594 Eh
Thermal correction to Energy 0.167172 Eh
Thermal correction to Enthalpy 0.168116 Eh
Thermal correction to Gibbs Free Energy 0.120714 Eh
Sum of electronic and zero-point Energies -510.814407 Eh
Sum of electronic and thermal Energies -510.803829 Eh
Sum of electronic and thermal Enthalpies -510.802885 Eh
Sum of electronic and thermal Free Energies -510.850287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8363 -0.5603 1.8249 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0668 -60.3226 -66.5468 -11.7411 -1.6181 -0.3598

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