GENERAL INFO

Title: 000102763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -893.213800771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8537 -1.4929 4.1486 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7221 -102.5860 -109.1416 11.9365 4.0907 -0.1105

JOB |

Energies

Energy Value Units
SCF Done: -893.213839802 Eh
Zero-point correction 0.267967 Eh
Thermal correction to Energy 0.285821 Eh
Thermal correction to Enthalpy 0.286765 Eh
Thermal correction to Gibbs Free Energy 0.220517 Eh
Sum of electronic and zero-point Energies -892.945873 Eh
Sum of electronic and thermal Energies -892.928019 Eh
Sum of electronic and thermal Enthalpies -892.927075 Eh
Sum of electronic and thermal Free Energies -892.993323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0211 -1.2557 4.1490 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4840 -105.4068 -109.5820 12.0011 3.7273 -0.5522

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