GENERAL INFO

Title: 000037556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -741.722244301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0495 -4.9116 0.2250 9.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6202 -91.1075 -104.8734 -0.9582 0.1257 2.1673

JOB |

Energies

Energy Value Units
SCF Done: -741.722244310 Eh
Zero-point correction 0.236841 Eh
Thermal correction to Energy 0.251937 Eh
Thermal correction to Enthalpy 0.252881 Eh
Thermal correction to Gibbs Free Energy 0.193669 Eh
Sum of electronic and zero-point Energies -741.485403 Eh
Sum of electronic and thermal Energies -741.470308 Eh
Sum of electronic and thermal Enthalpies -741.469363 Eh
Sum of electronic and thermal Free Energies -741.528575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0900 4.8373 0.3489 9.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2908 -91.4226 -105.0076 -0.3504 0.1151 -1.8787

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