GENERAL INFO

Title: 000100510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 5
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: -944.064802976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9088 -3.6997 -0.0656 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1121 -119.3825 -101.1402 -2.0057 5.0269 -9.9466

JOB |

Energies

Energy Value Units
SCF Done: -944.064782505 Eh
Zero-point correction 0.222280 Eh
Thermal correction to Energy 0.239890 Eh
Thermal correction to Enthalpy 0.240834 Eh
Thermal correction to Gibbs Free Energy 0.174009 Eh
Sum of electronic and zero-point Energies -943.842502 Eh
Sum of electronic and thermal Energies -943.824893 Eh
Sum of electronic and thermal Enthalpies -943.823949 Eh
Sum of electronic and thermal Free Energies -943.890773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9650 2.4238 -0.7513 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2210 -111.4542 -106.5607 -7.7069 0.0474 13.5339

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