GENERAL INFO

Title: 000269438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O6
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: -1042.48089811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7113 7.1482 -6.8968 10.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6223 -119.4071 -114.5386 15.2663 -17.6861 3.5048

JOB |

Energies

Energy Value Units
SCF Done: -1042.48077685 Eh
Zero-point correction 0.264768 Eh
Thermal correction to Energy 0.285455 Eh
Thermal correction to Enthalpy 0.286400 Eh
Thermal correction to Gibbs Free Energy 0.210434 Eh
Sum of electronic and zero-point Energies -1042.216009 Eh
Sum of electronic and thermal Energies -1042.195321 Eh
Sum of electronic and thermal Enthalpies -1042.194377 Eh
Sum of electronic and thermal Free Energies -1042.270343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3733 -9.9779 0.9100 10.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5979 -121.9394 -113.2104 -24.0491 4.1919 -1.2210

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