GENERAL INFO

Title: 000072507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45838
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: -570.055272144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -2.1389 0.0019 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2158 -74.1734 -69.8199 -7.1767 0.0116 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -570.055272473 Eh
Zero-point correction 0.170983 Eh
Thermal correction to Energy 0.182862 Eh
Thermal correction to Enthalpy 0.183806 Eh
Thermal correction to Gibbs Free Energy 0.130273 Eh
Sum of electronic and zero-point Energies -569.884289 Eh
Sum of electronic and thermal Energies -569.872410 Eh
Sum of electronic and thermal Enthalpies -569.871466 Eh
Sum of electronic and thermal Free Energies -569.925000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 -2.1433 -0.0001 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5276 -74.3742 -69.8199 -7.5567 -0.0045 -0.0080

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