GENERAL INFO

Title: 000261450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.59826510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2841 3.0867 -2.0110 4.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3390 -124.6447 -117.4362 13.4655 -4.8171 1.1977

JOB |

Energies

Energy Value Units
SCF Done: -1001.59823088 Eh
Zero-point correction 0.271283 Eh
Thermal correction to Energy 0.289259 Eh
Thermal correction to Enthalpy 0.290203 Eh
Thermal correction to Gibbs Free Energy 0.224804 Eh
Sum of electronic and zero-point Energies -1001.326948 Eh
Sum of electronic and thermal Energies -1001.308972 Eh
Sum of electronic and thermal Enthalpies -1001.308028 Eh
Sum of electronic and thermal Free Energies -1001.373427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7641 -2.3733 2.1350 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9618 -121.9572 -116.0607 -12.4145 9.0306 0.2664

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