GENERAL INFO

Title: 000159467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96495
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: -1115.95754872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9911 -3.8538 2.0475 4.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6949 -123.3384 -128.5176 -22.4285 -9.5649 4.9610

JOB |

Energies

Energy Value Units
SCF Done: -1115.95753266 Eh
Zero-point correction 0.302855 Eh
Thermal correction to Energy 0.323979 Eh
Thermal correction to Enthalpy 0.324923 Eh
Thermal correction to Gibbs Free Energy 0.251188 Eh
Sum of electronic and zero-point Energies -1115.654678 Eh
Sum of electronic and thermal Energies -1115.633554 Eh
Sum of electronic and thermal Enthalpies -1115.632610 Eh
Sum of electronic and thermal Free Energies -1115.706344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 3.8691 1.8538 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3635 -120.1643 -127.7312 -21.0759 10.0637 -5.9800

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