GENERAL INFO

Title: 000007023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3158
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: -571.048855105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6029 -1.5628 -0.0007 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4995 -65.6502 -81.3312 -9.9941 -0.0005 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -571.048857621 Eh
Zero-point correction 0.181307 Eh
Thermal correction to Energy 0.192203 Eh
Thermal correction to Enthalpy 0.193147 Eh
Thermal correction to Gibbs Free Energy 0.145109 Eh
Sum of electronic and zero-point Energies -570.867550 Eh
Sum of electronic and thermal Energies -570.856654 Eh
Sum of electronic and thermal Enthalpies -570.855710 Eh
Sum of electronic and thermal Free Energies -570.903748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 1.5943 -0.0007 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2689 -65.4229 -81.3315 -9.8355 0.0002 -0.0034

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