GENERAL INFO

Title: 000021141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.770255282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1376 0.0866 1.2006 1.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3434 -102.1130 -90.2742 -8.9434 -15.2116 5.3731

JOB |

Energies

Energy Value Units
SCF Done: -778.770240397 Eh
Zero-point correction 0.234306 Eh
Thermal correction to Energy 0.249824 Eh
Thermal correction to Enthalpy 0.250768 Eh
Thermal correction to Gibbs Free Energy 0.190864 Eh
Sum of electronic and zero-point Energies -778.535935 Eh
Sum of electronic and thermal Energies -778.520416 Eh
Sum of electronic and thermal Enthalpies -778.519472 Eh
Sum of electronic and thermal Free Energies -778.579376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 1.0908 0.4563 1.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9819 -90.9353 -103.3233 -16.3650 3.5913 0.8187

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