GENERAL INFO

Title: 000194550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -1057.50949770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7836 -1.7738 1.1923 5.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5454 -115.2176 -111.1182 2.6217 -8.2721 2.1287

JOB |

Energies

Energy Value Units
SCF Done: -1057.50953690 Eh
Zero-point correction 0.245186 Eh
Thermal correction to Energy 0.265638 Eh
Thermal correction to Enthalpy 0.266582 Eh
Thermal correction to Gibbs Free Energy 0.194103 Eh
Sum of electronic and zero-point Energies -1057.264351 Eh
Sum of electronic and thermal Energies -1057.243899 Eh
Sum of electronic and thermal Enthalpies -1057.242955 Eh
Sum of electronic and thermal Free Energies -1057.315434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4718 0.1531 2.7269 5.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9792 -108.5081 -115.7418 -3.8826 -3.6816 -2.9536

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