GENERAL INFO

Title: 000231179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O7
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: -1040.27375415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 -3.8595 2.2388 4.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0413 -118.2617 -113.9425 -11.9708 5.1651 -7.3605

JOB |

Energies

Energy Value Units
SCF Done: -1040.27371876 Eh
Zero-point correction 0.232087 Eh
Thermal correction to Energy 0.253089 Eh
Thermal correction to Enthalpy 0.254033 Eh
Thermal correction to Gibbs Free Energy 0.179255 Eh
Sum of electronic and zero-point Energies -1040.041632 Eh
Sum of electronic and thermal Energies -1040.020630 Eh
Sum of electronic and thermal Enthalpies -1040.019685 Eh
Sum of electronic and thermal Free Energies -1040.094464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5269 3.7637 -2.1949 4.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8304 -116.1758 -114.4056 12.3667 -3.3821 -7.3623

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