GENERAL INFO

Title: 000073101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44788
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: -741.664057076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 3.0529 -0.2832 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1081 -95.9674 -101.6096 -0.1870 3.7920 -1.2055

JOB |

Energies

Energy Value Units
SCF Done: -741.664050247 Eh
Zero-point correction 0.236802 Eh
Thermal correction to Energy 0.251546 Eh
Thermal correction to Enthalpy 0.252490 Eh
Thermal correction to Gibbs Free Energy 0.191530 Eh
Sum of electronic and zero-point Energies -741.427249 Eh
Sum of electronic and thermal Energies -741.412505 Eh
Sum of electronic and thermal Enthalpies -741.411561 Eh
Sum of electronic and thermal Free Energies -741.472520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6679 -3.0986 0.1100 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9843 -95.8858 -101.7630 0.0249 -3.5501 -0.8883

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