GENERAL INFO

Title: 000073464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 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: -1041.80353192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3491 0.0338 2.9404 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6826 -128.4997 -134.1261 -1.1471 -9.5975 -12.5540

JOB |

Energies

Energy Value Units
SCF Done: -1041.80353242 Eh
Zero-point correction 0.306626 Eh
Thermal correction to Energy 0.327836 Eh
Thermal correction to Enthalpy 0.328780 Eh
Thermal correction to Gibbs Free Energy 0.251859 Eh
Sum of electronic and zero-point Energies -1041.496907 Eh
Sum of electronic and thermal Energies -1041.475696 Eh
Sum of electronic and thermal Enthalpies -1041.474752 Eh
Sum of electronic and thermal Free Energies -1041.551674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3111 0.8122 2.8306 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4420 -132.4703 -127.9829 -9.3008 -9.6588 -10.0789

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