GENERAL INFO

Title: 000293094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.975801245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6068 -4.6798 -0.5048 6.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7849 -72.1407 -69.8958 -0.3211 -0.7459 -1.8438

JOB |

Energies

Energy Value Units
SCF Done: -532.975846733 Eh
Zero-point correction 0.173220 Eh
Thermal correction to Energy 0.184517 Eh
Thermal correction to Enthalpy 0.185461 Eh
Thermal correction to Gibbs Free Energy 0.135474 Eh
Sum of electronic and zero-point Energies -532.802627 Eh
Sum of electronic and thermal Energies -532.791330 Eh
Sum of electronic and thermal Enthalpies -532.790386 Eh
Sum of electronic and thermal Free Energies -532.840373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8849 4.3428 -0.8102 6.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6335 -72.3924 -70.2113 -0.9934 0.6685 2.1570

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