GENERAL INFO

Title: 000108806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85748
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: -511.007016640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 -5.6807 -0.0040 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2703 -53.2578 -71.4138 -9.6146 0.0165 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -511.007012817 Eh
Zero-point correction 0.157868 Eh
Thermal correction to Energy 0.168516 Eh
Thermal correction to Enthalpy 0.169461 Eh
Thermal correction to Gibbs Free Energy 0.121731 Eh
Sum of electronic and zero-point Energies -510.849144 Eh
Sum of electronic and thermal Energies -510.838496 Eh
Sum of electronic and thermal Enthalpies -510.837552 Eh
Sum of electronic and thermal Free Energies -510.885282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2877 -5.6989 0.0040 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8647 -54.1508 -71.4139 9.2541 0.0164 -0.0080

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