GENERAL INFO

Title: 000152953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.072742139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 0.3632 -0.7485 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4412 -63.0213 -73.2062 -7.2671 -8.9168 -1.6403

JOB |

Energies

Energy Value Units
SCF Done: -570.072733029 Eh
Zero-point correction 0.172529 Eh
Thermal correction to Energy 0.183966 Eh
Thermal correction to Enthalpy 0.184910 Eh
Thermal correction to Gibbs Free Energy 0.133621 Eh
Sum of electronic and zero-point Energies -569.900204 Eh
Sum of electronic and thermal Energies -569.888767 Eh
Sum of electronic and thermal Enthalpies -569.887823 Eh
Sum of electronic and thermal Free Energies -569.939112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5216 -0.1801 0.4908 2.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6159 -63.1256 -74.4500 7.7678 7.6098 -3.6730

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