GENERAL INFO

Title: 000293612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O
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: -509.704569008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2372 -3.0392 0.0004 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2215 -52.3883 -65.9395 5.8781 0.0020 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -509.704583606 Eh
Zero-point correction 0.134176 Eh
Thermal correction to Energy 0.142952 Eh
Thermal correction to Enthalpy 0.143896 Eh
Thermal correction to Gibbs Free Energy 0.100429 Eh
Sum of electronic and zero-point Energies -509.570407 Eh
Sum of electronic and thermal Energies -509.561632 Eh
Sum of electronic and thermal Enthalpies -509.560688 Eh
Sum of electronic and thermal Free Energies -509.604155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3623 -2.9430 0.0004 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6694 -53.2567 -65.9396 7.0591 0.0022 -0.0013

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