GENERAL INFO

Title: 000291569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.865906463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8406 -4.4445 2.2268 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8052 -68.8293 -59.9166 -5.1728 -5.0986 1.4562

JOB |

Energies

Energy Value Units
SCF Done: -530.865918123 Eh
Zero-point correction 0.145854 Eh
Thermal correction to Energy 0.155775 Eh
Thermal correction to Enthalpy 0.156720 Eh
Thermal correction to Gibbs Free Energy 0.109126 Eh
Sum of electronic and zero-point Energies -530.720064 Eh
Sum of electronic and thermal Energies -530.710143 Eh
Sum of electronic and thermal Enthalpies -530.709198 Eh
Sum of electronic and thermal Free Energies -530.756792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 4.9243 0.9797 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4661 -66.5520 -58.6008 -5.5741 3.8509 2.0488

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