GENERAL INFO

Title: 000196507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1041.27537473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1092 0.4496 -3.5224 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7429 -128.5859 -118.7489 -8.3289 -10.7325 -6.4190

JOB |

Energies

Energy Value Units
SCF Done: -1041.27529126 Eh
Zero-point correction 0.244434 Eh
Thermal correction to Energy 0.263100 Eh
Thermal correction to Enthalpy 0.264044 Eh
Thermal correction to Gibbs Free Energy 0.197591 Eh
Sum of electronic and zero-point Energies -1041.030858 Eh
Sum of electronic and thermal Energies -1041.012191 Eh
Sum of electronic and thermal Enthalpies -1041.011247 Eh
Sum of electronic and thermal Free Energies -1041.077700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1607 -0.1647 -3.5306 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4059 -126.5642 -118.5574 -12.6183 -9.0979 -3.5792

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