GENERAL INFO

Title: 000128973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 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: -847.946836211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 -8.3828 2.1768 8.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3500 -103.8154 -94.2104 -13.1415 8.1463 3.3190

JOB |

Energies

Energy Value Units
SCF Done: -847.946767705 Eh
Zero-point correction 0.209381 Eh
Thermal correction to Energy 0.225556 Eh
Thermal correction to Enthalpy 0.226500 Eh
Thermal correction to Gibbs Free Energy 0.165004 Eh
Sum of electronic and zero-point Energies -847.737386 Eh
Sum of electronic and thermal Energies -847.721212 Eh
Sum of electronic and thermal Enthalpies -847.720268 Eh
Sum of electronic and thermal Free Energies -847.781763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 -8.1237 2.2267 8.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0498 -106.5466 -95.6346 -11.6528 7.6690 4.0063

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