GENERAL INFO

Title: 000230899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O4
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: -978.346322121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7773 3.2728 -2.0767 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2405 -114.8946 -113.4456 -11.5260 6.8261 -2.2536

JOB |

Energies

Energy Value Units
SCF Done: -978.346328540 Eh
Zero-point correction 0.229222 Eh
Thermal correction to Energy 0.247647 Eh
Thermal correction to Enthalpy 0.248591 Eh
Thermal correction to Gibbs Free Energy 0.181820 Eh
Sum of electronic and zero-point Energies -978.117106 Eh
Sum of electronic and thermal Energies -978.098682 Eh
Sum of electronic and thermal Enthalpies -978.097737 Eh
Sum of electronic and thermal Free Energies -978.164509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8478 3.2184 -2.0999 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9960 -115.5588 -113.4287 -11.2677 6.8755 -2.0227

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