GENERAL INFO

Title: 000150287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -531.142976818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5200 0.5086 -2.2655 5.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4031 -42.6705 -62.7728 -1.6903 -1.6590 2.4848

JOB |

Energies

Energy Value Units
SCF Done: -531.142974415 Eh
Zero-point correction 0.156716 Eh
Thermal correction to Energy 0.167098 Eh
Thermal correction to Enthalpy 0.168043 Eh
Thermal correction to Gibbs Free Energy 0.120774 Eh
Sum of electronic and zero-point Energies -530.986259 Eh
Sum of electronic and thermal Energies -530.975876 Eh
Sum of electronic and thermal Enthalpies -530.974932 Eh
Sum of electronic and thermal Free Energies -531.022200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0099 -0.9539 -1.8549 6.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6286 -42.7397 -63.5190 -0.9575 -0.6374 -2.2095

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