GENERAL INFO

Title: 000147238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 4
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: -1061.51437407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5362 -4.0800 1.3232 7.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0900 -135.3689 -127.0452 -10.4993 5.5528 -6.8500

JOB |

Energies

Energy Value Units
SCF Done: -1061.51430075 Eh
Zero-point correction 0.286559 Eh
Thermal correction to Energy 0.307142 Eh
Thermal correction to Enthalpy 0.308087 Eh
Thermal correction to Gibbs Free Energy 0.237403 Eh
Sum of electronic and zero-point Energies -1061.227742 Eh
Sum of electronic and thermal Energies -1061.207158 Eh
Sum of electronic and thermal Enthalpies -1061.206214 Eh
Sum of electronic and thermal Free Energies -1061.276898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5509 -4.1926 0.8097 7.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8674 -133.2454 -129.0538 -11.7580 4.5739 -7.7199

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