GENERAL INFO

Title: 000004030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 3
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: -1006.17540110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7329 -1.2848 2.3029 3.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6467 -126.9051 -125.8816 3.1232 31.5322 0.5440

JOB |

Energies

Energy Value Units
SCF Done: -1006.17543174 Eh
Zero-point correction 0.262280 Eh
Thermal correction to Energy 0.280377 Eh
Thermal correction to Enthalpy 0.281321 Eh
Thermal correction to Gibbs Free Energy 0.214430 Eh
Sum of electronic and zero-point Energies -1005.913152 Eh
Sum of electronic and thermal Energies -1005.895055 Eh
Sum of electronic and thermal Enthalpies -1005.894111 Eh
Sum of electronic and thermal Free Energies -1005.961002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7433 1.6352 2.0546 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6603 -127.0893 -127.5967 29.2707 7.9118 -0.1754

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