GENERAL INFO

Title: 000157973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 7
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: -1079.58567401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 -1.9815 6.1509 6.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1764 -108.7492 -119.1083 -6.5790 -6.7310 -1.9512

JOB |

Energies

Energy Value Units
SCF Done: -1079.58561649 Eh
Zero-point correction 0.269135 Eh
Thermal correction to Energy 0.286897 Eh
Thermal correction to Enthalpy 0.287841 Eh
Thermal correction to Gibbs Free Energy 0.226440 Eh
Sum of electronic and zero-point Energies -1079.316482 Eh
Sum of electronic and thermal Energies -1079.298720 Eh
Sum of electronic and thermal Enthalpies -1079.297776 Eh
Sum of electronic and thermal Free Energies -1079.359177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8007 -1.6297 6.2374 6.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6182 -108.7783 -118.4922 -6.9678 -6.3516 -2.2660

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