GENERAL INFO

Title: 000009498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6023
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: -853.825982225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1785 -4.1082 0.5376 7.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7990 -113.9373 -103.3706 -20.2403 0.9536 3.1032

JOB |

Energies

Energy Value Units
SCF Done: -853.825969974 Eh
Zero-point correction 0.237601 Eh
Thermal correction to Energy 0.253732 Eh
Thermal correction to Enthalpy 0.254676 Eh
Thermal correction to Gibbs Free Energy 0.191330 Eh
Sum of electronic and zero-point Energies -853.588368 Eh
Sum of electronic and thermal Energies -853.572238 Eh
Sum of electronic and thermal Enthalpies -853.571294 Eh
Sum of electronic and thermal Free Energies -853.634640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2632 -3.9474 0.7280 7.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5766 -114.6969 -103.7921 -19.7894 1.9787 3.9162

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