GENERAL INFO

Title: 000133815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -855.049665584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1816 0.0270 -0.3261 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5405 -95.1595 -114.9435 9.9246 1.3131 4.1554

JOB |

Energies

Energy Value Units
SCF Done: -855.049633127 Eh
Zero-point correction 0.254882 Eh
Thermal correction to Energy 0.273804 Eh
Thermal correction to Enthalpy 0.274749 Eh
Thermal correction to Gibbs Free Energy 0.204894 Eh
Sum of electronic and zero-point Energies -854.794751 Eh
Sum of electronic and thermal Energies -854.775829 Eh
Sum of electronic and thermal Enthalpies -854.774884 Eh
Sum of electronic and thermal Free Energies -854.844739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1201 0.3968 -0.5820 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8103 -92.3584 -115.5680 7.5044 -0.2586 -2.6944

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