GENERAL INFO

Title: 000088258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -512.162618725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 8.6835 0.5606 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8345 -71.0301 -67.2178 -8.8602 -0.8562 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -512.162630180 Eh
Zero-point correction 0.177770 Eh
Thermal correction to Energy 0.189497 Eh
Thermal correction to Enthalpy 0.190441 Eh
Thermal correction to Gibbs Free Energy 0.140128 Eh
Sum of electronic and zero-point Energies -511.984860 Eh
Sum of electronic and thermal Energies -511.973133 Eh
Sum of electronic and thermal Enthalpies -511.972189 Eh
Sum of electronic and thermal Free Energies -512.022502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9445 -8.9847 0.0143 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4373 -73.8186 -67.0990 -8.9591 0.0114 0.0147

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