GENERAL INFO

Title: 000150619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 6
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: -964.043998094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4537 1.6136 0.3636 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3559 -99.2944 -109.5757 -5.0855 1.7969 2.0341

JOB |

Energies

Energy Value Units
SCF Done: -964.043982404 Eh
Zero-point correction 0.213361 Eh
Thermal correction to Energy 0.229821 Eh
Thermal correction to Enthalpy 0.230765 Eh
Thermal correction to Gibbs Free Energy 0.167844 Eh
Sum of electronic and zero-point Energies -963.830621 Eh
Sum of electronic and thermal Energies -963.814162 Eh
Sum of electronic and thermal Enthalpies -963.813218 Eh
Sum of electronic and thermal Free Energies -963.876138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4231 1.6882 -0.3987 4.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1649 -99.2102 -109.7230 5.4859 1.1647 -1.2989

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