GENERAL INFO

Title: 000065841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6 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: -1211.54216491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9095 -5.6225 -0.9792 6.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4785 -167.2762 -131.6396 2.2233 -7.9232 -6.9349

JOB |

Energies

Energy Value Units
SCF Done: -1211.54209426 Eh
Zero-point correction 0.357143 Eh
Thermal correction to Energy 0.380419 Eh
Thermal correction to Enthalpy 0.381363 Eh
Thermal correction to Gibbs Free Energy 0.301247 Eh
Sum of electronic and zero-point Energies -1211.184951 Eh
Sum of electronic and thermal Energies -1211.161675 Eh
Sum of electronic and thermal Enthalpies -1211.160731 Eh
Sum of electronic and thermal Free Energies -1211.240848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3674 -5.5049 0.5486 6.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1191 -167.9992 -132.5867 1.4684 -13.7708 5.0497

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