GENERAL INFO

Title: 000008390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.759833598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2373 1.5487 -0.0002 6.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3739 -59.4915 -66.7616 9.5242 -0.0042 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -530.759841722 Eh
Zero-point correction 0.143950 Eh
Thermal correction to Energy 0.154028 Eh
Thermal correction to Enthalpy 0.154972 Eh
Thermal correction to Gibbs Free Energy 0.108095 Eh
Sum of electronic and zero-point Energies -530.615891 Eh
Sum of electronic and thermal Energies -530.605813 Eh
Sum of electronic and thermal Enthalpies -530.604869 Eh
Sum of electronic and thermal Free Energies -530.651746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1053 2.0071 0.0002 6.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7713 -60.7918 -66.7616 -9.2159 -0.0040 -0.0012

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