GENERAL INFO

Title: 000097877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -925.557388260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4429 12.2080 -0.3528 12.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7470 -107.8635 -102.1050 8.0811 -2.0553 -0.1328

JOB |

Energies

Energy Value Units
SCF Done: -925.557390149 Eh
Zero-point correction 0.187837 Eh
Thermal correction to Energy 0.203915 Eh
Thermal correction to Enthalpy 0.204859 Eh
Thermal correction to Gibbs Free Energy 0.141404 Eh
Sum of electronic and zero-point Energies -925.369553 Eh
Sum of electronic and thermal Energies -925.353475 Eh
Sum of electronic and thermal Enthalpies -925.352531 Eh
Sum of electronic and thermal Free Energies -925.415986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6190 -12.1461 0.1918 12.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8005 -107.4101 -102.2475 -7.8040 2.3956 0.3593

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