GENERAL INFO

Title: 000191536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -1078.41243294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 4.5176 -2.3660 5.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2655 -116.2515 -121.0493 -12.7707 18.0449 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -1078.41242907 Eh
Zero-point correction 0.244057 Eh
Thermal correction to Energy 0.262730 Eh
Thermal correction to Enthalpy 0.263674 Eh
Thermal correction to Gibbs Free Energy 0.196555 Eh
Sum of electronic and zero-point Energies -1078.168372 Eh
Sum of electronic and thermal Energies -1078.149699 Eh
Sum of electronic and thermal Enthalpies -1078.148755 Eh
Sum of electronic and thermal Free Energies -1078.215874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9454 -5.0310 -1.1466 5.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2136 -115.0830 -120.4409 -18.4723 -14.0552 -2.3666

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