GENERAL INFO

Title: 000193379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 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: -1116.01382890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1235 0.4604 -1.5027 5.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6293 -133.3964 -137.4761 10.1892 -17.4817 7.8591

JOB |

Energies

Energy Value Units
SCF Done: -1116.01382580 Eh
Zero-point correction 0.300657 Eh
Thermal correction to Energy 0.323154 Eh
Thermal correction to Enthalpy 0.324099 Eh
Thermal correction to Gibbs Free Energy 0.244172 Eh
Sum of electronic and zero-point Energies -1115.713169 Eh
Sum of electronic and thermal Energies -1115.690671 Eh
Sum of electronic and thermal Enthalpies -1115.689727 Eh
Sum of electronic and thermal Free Energies -1115.769654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7743 3.8023 0.1056 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0659 -150.5983 -125.4932 3.7522 -9.1711 -8.5305

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