GENERAL INFO

Title: 000285056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6
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: -1001.92282539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6228 0.1896 1.1351 9.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1644 -123.9961 -114.3754 6.0662 3.2358 -11.8296

JOB |

Energies

Energy Value Units
SCF Done: -1001.92284042 Eh
Zero-point correction 0.215601 Eh
Thermal correction to Energy 0.232617 Eh
Thermal correction to Enthalpy 0.233561 Eh
Thermal correction to Gibbs Free Energy 0.168946 Eh
Sum of electronic and zero-point Energies -1001.707240 Eh
Sum of electronic and thermal Energies -1001.690223 Eh
Sum of electronic and thermal Enthalpies -1001.689279 Eh
Sum of electronic and thermal Free Energies -1001.753894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6125 1.1441 -0.4608 9.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7949 -132.1619 -106.6264 -5.1463 0.1822 -0.5059

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