GENERAL INFO

Title: 000018623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 7
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: -1096.70605704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0127 -6.2069 -4.6021 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8531 -125.2727 -110.6302 -7.9546 5.3160 6.6232

JOB |

Energies

Energy Value Units
SCF Done: -1096.70604356 Eh
Zero-point correction 0.275527 Eh
Thermal correction to Energy 0.295594 Eh
Thermal correction to Enthalpy 0.296538 Eh
Thermal correction to Gibbs Free Energy 0.225910 Eh
Sum of electronic and zero-point Energies -1096.430516 Eh
Sum of electronic and thermal Energies -1096.410450 Eh
Sum of electronic and thermal Enthalpies -1096.409505 Eh
Sum of electronic and thermal Free Energies -1096.480133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8291 6.1833 4.7092 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0002 -126.2592 -111.4679 8.0133 -5.5242 5.4576

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