GENERAL INFO

Title: 000187545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1005.43455673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3777 -4.0757 -5.6767 10.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1611 -117.2394 -139.7282 -2.5630 2.9290 -10.4528

JOB |

Energies

Energy Value Units
SCF Done: -1005.43455254 Eh
Zero-point correction 0.265538 Eh
Thermal correction to Energy 0.286172 Eh
Thermal correction to Enthalpy 0.287117 Eh
Thermal correction to Gibbs Free Energy 0.214412 Eh
Sum of electronic and zero-point Energies -1005.169014 Eh
Sum of electronic and thermal Energies -1005.148380 Eh
Sum of electronic and thermal Enthalpies -1005.147436 Eh
Sum of electronic and thermal Free Energies -1005.220141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4416 -5.6479 0.3188 10.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7989 -142.1542 -115.0374 -3.9949 1.8803 -1.6956

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