GENERAL INFO

Title: 000037190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1178.16991818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3068 -2.8798 -2.0622 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0271 -124.6150 -146.6436 -20.4182 -3.0347 -3.7786

JOB |

Energies

Energy Value Units
SCF Done: -1178.16993007 Eh
Zero-point correction 0.352930 Eh
Thermal correction to Energy 0.378041 Eh
Thermal correction to Enthalpy 0.378985 Eh
Thermal correction to Gibbs Free Energy 0.295236 Eh
Sum of electronic and zero-point Energies -1177.817000 Eh
Sum of electronic and thermal Energies -1177.791890 Eh
Sum of electronic and thermal Enthalpies -1177.790945 Eh
Sum of electronic and thermal Free Energies -1177.874694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 -2.9372 2.3209 4.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3524 -128.8568 -147.1919 19.2084 -3.8099 2.8665

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