GENERAL INFO

Title: 000094675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 6 O 3
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: -939.991268404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7406 -3.7090 -0.7470 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0920 -122.0053 -105.4932 -25.3448 7.2770 -3.0830

JOB |

Energies

Energy Value Units
SCF Done: -939.991242312 Eh
Zero-point correction 0.208157 Eh
Thermal correction to Energy 0.224695 Eh
Thermal correction to Enthalpy 0.225639 Eh
Thermal correction to Gibbs Free Energy 0.161389 Eh
Sum of electronic and zero-point Energies -939.783086 Eh
Sum of electronic and thermal Energies -939.766547 Eh
Sum of electronic and thermal Enthalpies -939.765603 Eh
Sum of electronic and thermal Free Energies -939.829853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6184 -3.8368 -0.0759 4.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1554 -124.6668 -106.5540 -23.2542 9.7028 2.5651

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