GENERAL INFO

Title: 000000397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -571.081660904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1683 2.6694 3.1122 5.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0272 -63.6711 -75.9961 1.9242 5.3167 1.0761

JOB |

Energies

Energy Value Units
SCF Done: -571.081640154 Eh
Zero-point correction 0.182177 Eh
Thermal correction to Energy 0.193154 Eh
Thermal correction to Enthalpy 0.194099 Eh
Thermal correction to Gibbs Free Energy 0.144092 Eh
Sum of electronic and zero-point Energies -570.899464 Eh
Sum of electronic and thermal Energies -570.888486 Eh
Sum of electronic and thermal Enthalpies -570.887542 Eh
Sum of electronic and thermal Free Energies -570.937548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4636 3.0717 2.1972 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4335 -63.1127 -74.4971 1.3848 1.7708 0.2051

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