GENERAL INFO

Title: 000193885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115736
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: -530.837910202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3918 3.1959 0.0280 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6568 -67.0786 -66.6220 1.7787 0.0034 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -530.837910901 Eh
Zero-point correction 0.144826 Eh
Thermal correction to Energy 0.154678 Eh
Thermal correction to Enthalpy 0.155622 Eh
Thermal correction to Gibbs Free Energy 0.108432 Eh
Sum of electronic and zero-point Energies -530.693085 Eh
Sum of electronic and thermal Energies -530.683233 Eh
Sum of electronic and thermal Enthalpies -530.682289 Eh
Sum of electronic and thermal Free Energies -530.729479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3590 3.2100 0.0055 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0700 -67.2018 -66.6222 1.4992 0.0069 0.0245

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