GENERAL INFO

Title: 000269552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O4
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: -961.111965057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1103 -4.8327 -0.5124 5.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4239 -116.9026 -109.9128 8.3624 8.1154 0.0961

JOB |

Energies

Energy Value Units
SCF Done: -961.111940374 Eh
Zero-point correction 0.221823 Eh
Thermal correction to Energy 0.237509 Eh
Thermal correction to Enthalpy 0.238454 Eh
Thermal correction to Gibbs Free Energy 0.178108 Eh
Sum of electronic and zero-point Energies -960.890117 Eh
Sum of electronic and thermal Energies -960.874431 Eh
Sum of electronic and thermal Enthalpies -960.873487 Eh
Sum of electronic and thermal Free Energies -960.933833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2138 -4.8119 -0.1150 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0129 -117.1054 -110.5415 7.8977 7.0352 0.1743

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