GENERAL INFO

Title: 000198069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120538
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: -530.869796495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7468 -0.9139 0.2738 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6572 -58.5801 -68.2206 6.4302 -1.7949 -0.1400

JOB |

Energies

Energy Value Units
SCF Done: -530.869773156 Eh
Zero-point correction 0.146198 Eh
Thermal correction to Energy 0.155969 Eh
Thermal correction to Enthalpy 0.156914 Eh
Thermal correction to Gibbs Free Energy 0.111679 Eh
Sum of electronic and zero-point Energies -530.723575 Eh
Sum of electronic and thermal Energies -530.713804 Eh
Sum of electronic and thermal Enthalpies -530.712859 Eh
Sum of electronic and thermal Free Energies -530.758094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 -0.7083 0.2793 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6523 -59.5488 -68.2155 5.4056 -1.9775 -0.3509

Report data Creative Commons License
This HTML file Creative Commons License