GENERAL INFO

Title: 000153404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 1
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: -456.865032096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4936 0.6232 0.0006 2.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8847 -50.2287 -66.1192 5.3391 -0.0086 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -456.865028225 Eh
Zero-point correction 0.161487 Eh
Thermal correction to Energy 0.171772 Eh
Thermal correction to Enthalpy 0.172717 Eh
Thermal correction to Gibbs Free Energy 0.126583 Eh
Sum of electronic and zero-point Energies -456.703542 Eh
Sum of electronic and thermal Energies -456.693256 Eh
Sum of electronic and thermal Enthalpies -456.692312 Eh
Sum of electronic and thermal Free Energies -456.738445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4885 -0.6432 -0.0006 2.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7799 -50.3296 -66.1191 -5.2755 0.0086 0.0144

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