GENERAL INFO

Title: 000292766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O5
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: -982.114207449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0420 2.5207 -1.1829 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4051 -108.8547 -111.6086 -19.0085 -2.9544 6.4410

JOB |

Energies

Energy Value Units
SCF Done: -982.114173007 Eh
Zero-point correction 0.229838 Eh
Thermal correction to Energy 0.246468 Eh
Thermal correction to Enthalpy 0.247412 Eh
Thermal correction to Gibbs Free Energy 0.184761 Eh
Sum of electronic and zero-point Energies -981.884335 Eh
Sum of electronic and thermal Energies -981.867705 Eh
Sum of electronic and thermal Enthalpies -981.866761 Eh
Sum of electronic and thermal Free Energies -981.929412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0819 2.6323 -0.4409 8.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2352 -112.7232 -108.1053 -17.5770 -7.0894 6.2014

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