GENERAL INFO

Title: 000127199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -531.969563434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7566 3.3851 2.0663 6.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2676 -55.2070 -66.8161 -8.6712 -1.3201 0.5722

JOB |

Energies

Energy Value Units
SCF Done: -531.969573377 Eh
Zero-point correction 0.168425 Eh
Thermal correction to Energy 0.178114 Eh
Thermal correction to Enthalpy 0.179058 Eh
Thermal correction to Gibbs Free Energy 0.133703 Eh
Sum of electronic and zero-point Energies -531.801148 Eh
Sum of electronic and thermal Energies -531.791460 Eh
Sum of electronic and thermal Enthalpies -531.790515 Eh
Sum of electronic and thermal Free Energies -531.835871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8621 3.2831 1.9306 6.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3459 -55.1427 -66.5578 -8.7052 -1.2879 1.3501

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