GENERAL INFO

Title: 000096124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94380
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: -1115.95723983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3561 -2.1768 -2.0619 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7031 -124.5665 -133.8875 -20.3704 10.5150 9.0743

JOB |

Energies

Energy Value Units
SCF Done: -1115.95724974 Eh
Zero-point correction 0.303761 Eh
Thermal correction to Energy 0.324603 Eh
Thermal correction to Enthalpy 0.325548 Eh
Thermal correction to Gibbs Free Energy 0.251572 Eh
Sum of electronic and zero-point Energies -1115.653489 Eh
Sum of electronic and thermal Energies -1115.632646 Eh
Sum of electronic and thermal Enthalpies -1115.631702 Eh
Sum of electronic and thermal Free Energies -1115.705678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0383 -1.5145 -2.9550 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0010 -137.4776 -124.2305 -13.8732 16.6093 8.3261

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