GENERAL INFO

Title: 000097480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1037.39967240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7876 -3.9490 -2.4641 6.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9553 -121.7458 -113.1546 -2.9590 -6.7089 -1.3372

JOB |

Energies

Energy Value Units
SCF Done: -1037.39960925 Eh
Zero-point correction 0.245541 Eh
Thermal correction to Energy 0.263676 Eh
Thermal correction to Enthalpy 0.264620 Eh
Thermal correction to Gibbs Free Energy 0.199537 Eh
Sum of electronic and zero-point Energies -1037.154068 Eh
Sum of electronic and thermal Energies -1037.135934 Eh
Sum of electronic and thermal Enthalpies -1037.134989 Eh
Sum of electronic and thermal Free Energies -1037.200072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0257 -3.6739 2.5109 6.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6226 -121.7081 -113.4417 1.7109 -6.1416 1.9354

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