GENERAL INFO

Title: 000099911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63132
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: -946.293480546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.4283 -0.0009 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3019 -130.6619 -108.7880 0.0146 -4.9503 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -946.293480397 Eh
Zero-point correction 0.253942 Eh
Thermal correction to Energy 0.271172 Eh
Thermal correction to Enthalpy 0.272116 Eh
Thermal correction to Gibbs Free Energy 0.206942 Eh
Sum of electronic and zero-point Energies -946.039539 Eh
Sum of electronic and thermal Energies -946.022309 Eh
Sum of electronic and thermal Enthalpies -946.021365 Eh
Sum of electronic and thermal Free Energies -946.086539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4283 -0.0002 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3125 -130.6860 -108.7774 0.0004 4.9090 0.0004

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