GENERAL INFO

Title: 000106443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84460
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: -456.852789199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3508 -1.5916 -0.2608 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7898 -60.7967 -60.1507 -0.8410 -1.1050 0.1068

JOB |

Energies

Energy Value Units
SCF Done: -456.852774603 Eh
Zero-point correction 0.161536 Eh
Thermal correction to Energy 0.171539 Eh
Thermal correction to Enthalpy 0.172483 Eh
Thermal correction to Gibbs Free Energy 0.125663 Eh
Sum of electronic and zero-point Energies -456.691238 Eh
Sum of electronic and thermal Energies -456.681236 Eh
Sum of electronic and thermal Enthalpies -456.680292 Eh
Sum of electronic and thermal Free Energies -456.727111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3771 -1.5979 0.1696 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8314 -60.8594 -60.2641 -1.2776 -0.8597 0.3930

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