GENERAL INFO

Title: 000121337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 5
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: -1136.85356722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6170 2.2324 0.9603 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7915 -116.9464 -140.7848 -30.9124 -7.5842 -4.3194

JOB |

Energies

Energy Value Units
SCF Done: -1136.85355963 Eh
Zero-point correction 0.298725 Eh
Thermal correction to Energy 0.320667 Eh
Thermal correction to Enthalpy 0.321611 Eh
Thermal correction to Gibbs Free Energy 0.247472 Eh
Sum of electronic and zero-point Energies -1136.554835 Eh
Sum of electronic and thermal Energies -1136.532893 Eh
Sum of electronic and thermal Enthalpies -1136.531949 Eh
Sum of electronic and thermal Free Energies -1136.606087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 2.4178 -0.6617 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0101 -136.1988 -139.2539 27.1927 -1.4177 7.7943

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