GENERAL INFO

Title: 000050942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 4
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: -946.318861165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5590 -1.6543 -0.0597 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3992 -119.3122 -108.1095 -3.3449 -2.1269 -2.3500

JOB |

Energies

Energy Value Units
SCF Done: -946.318821489 Eh
Zero-point correction 0.255039 Eh
Thermal correction to Energy 0.272763 Eh
Thermal correction to Enthalpy 0.273707 Eh
Thermal correction to Gibbs Free Energy 0.205517 Eh
Sum of electronic and zero-point Energies -946.063783 Eh
Sum of electronic and thermal Energies -946.046059 Eh
Sum of electronic and thermal Enthalpies -946.045115 Eh
Sum of electronic and thermal Free Energies -946.113305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6299 -1.3869 -0.1561 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5434 -119.7997 -107.8726 2.3370 -1.4090 1.6729

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