GENERAL INFO

Title: 000005153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1114.79986585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4409 -4.5419 -3.3308 9.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9619 -113.8016 -137.2783 2.6983 -8.4113 2.7837

JOB |

Energies

Energy Value Units
SCF Done: -1114.79988555 Eh
Zero-point correction 0.280822 Eh
Thermal correction to Energy 0.301588 Eh
Thermal correction to Enthalpy 0.302532 Eh
Thermal correction to Gibbs Free Energy 0.229259 Eh
Sum of electronic and zero-point Energies -1114.519064 Eh
Sum of electronic and thermal Energies -1114.498298 Eh
Sum of electronic and thermal Enthalpies -1114.497354 Eh
Sum of electronic and thermal Free Energies -1114.570627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4278 4.8172 2.9514 9.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2500 -114.0774 -137.6922 -3.1370 8.0474 0.4420

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