GENERAL INFO

Title: 000126333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 4
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: -905.786794434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0774 -3.4695 1.8143 14.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6041 -102.1109 -99.6638 3.6218 8.8404 -4.6184

JOB |

Energies

Energy Value Units
SCF Done: -905.786832823 Eh
Zero-point correction 0.199292 Eh
Thermal correction to Energy 0.215615 Eh
Thermal correction to Enthalpy 0.216560 Eh
Thermal correction to Gibbs Free Energy 0.154797 Eh
Sum of electronic and zero-point Energies -905.587541 Eh
Sum of electronic and thermal Energies -905.571217 Eh
Sum of electronic and thermal Enthalpies -905.570273 Eh
Sum of electronic and thermal Free Energies -905.632036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3375 -2.8138 0.1945 14.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6559 -97.8321 -105.0327 -0.3786 10.1665 -3.9255

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