GENERAL INFO

Title: 000241495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146453
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: -530.841528303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4774 2.6026 2.3712 3.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1248 -72.4083 -59.0593 6.7279 -1.3214 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -530.841542758 Eh
Zero-point correction 0.144892 Eh
Thermal correction to Energy 0.154893 Eh
Thermal correction to Enthalpy 0.155837 Eh
Thermal correction to Gibbs Free Energy 0.108675 Eh
Sum of electronic and zero-point Energies -530.696651 Eh
Sum of electronic and thermal Energies -530.686650 Eh
Sum of electronic and thermal Enthalpies -530.685706 Eh
Sum of electronic and thermal Free Energies -530.732867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3158 -2.6211 2.4449 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7541 -73.1276 -59.0623 7.6042 0.2918 -0.9231

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