GENERAL INFO

Title: 000041861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -853.905036205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 3.5804 -1.4531 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4744 -100.4967 -105.0102 -15.8038 -1.7552 -1.9011

JOB |

Energies

Energy Value Units
SCF Done: -853.905014551 Eh
Zero-point correction 0.236526 Eh
Thermal correction to Energy 0.254057 Eh
Thermal correction to Enthalpy 0.255001 Eh
Thermal correction to Gibbs Free Energy 0.189408 Eh
Sum of electronic and zero-point Energies -853.668488 Eh
Sum of electronic and thermal Energies -853.650957 Eh
Sum of electronic and thermal Enthalpies -853.650013 Eh
Sum of electronic and thermal Free Energies -853.715607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3030 3.8413 1.2142 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4510 -104.1337 -105.8468 12.5584 -0.3271 2.5467

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