GENERAL INFO

Title: 000072266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 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: -1040.80211533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7077 0.1991 -1.4072 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7910 -129.4000 -133.0086 -18.2764 -4.7403 -7.2746

JOB |

Energies

Energy Value Units
SCF Done: -1040.80210132 Eh
Zero-point correction 0.297546 Eh
Thermal correction to Energy 0.317015 Eh
Thermal correction to Enthalpy 0.317959 Eh
Thermal correction to Gibbs Free Energy 0.249248 Eh
Sum of electronic and zero-point Energies -1040.504555 Eh
Sum of electronic and thermal Energies -1040.485086 Eh
Sum of electronic and thermal Enthalpies -1040.484142 Eh
Sum of electronic and thermal Free Energies -1040.552854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6956 0.1348 1.4372 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3727 -131.7422 -131.7278 17.6677 -2.8272 7.3606

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