GENERAL INFO

Title: 000237288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144604
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: -530.840709469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7756 -0.0318 -1.3106 5.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4832 -79.9981 -59.3750 0.0381 -0.6638 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -530.840710551 Eh
Zero-point correction 0.144072 Eh
Thermal correction to Energy 0.154633 Eh
Thermal correction to Enthalpy 0.155578 Eh
Thermal correction to Gibbs Free Energy 0.106299 Eh
Sum of electronic and zero-point Energies -530.696639 Eh
Sum of electronic and thermal Energies -530.686077 Eh
Sum of electronic and thermal Enthalpies -530.685133 Eh
Sum of electronic and thermal Free Energies -530.734412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7906 -0.0045 1.2426 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3833 -79.9984 -59.3762 -0.0136 -0.6154 -0.0045

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