GENERAL INFO

Title: 000122636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -871.141616368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2959 -0.1013 -1.9988 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1298 -99.2150 -105.2062 -1.0757 6.0507 9.2056

JOB |

Energies

Energy Value Units
SCF Done: -871.141638837 Eh
Zero-point correction 0.251097 Eh
Thermal correction to Energy 0.267164 Eh
Thermal correction to Enthalpy 0.268108 Eh
Thermal correction to Gibbs Free Energy 0.207186 Eh
Sum of electronic and zero-point Energies -870.890542 Eh
Sum of electronic and thermal Energies -870.874475 Eh
Sum of electronic and thermal Enthalpies -870.873530 Eh
Sum of electronic and thermal Free Energies -870.934453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 0.2276 2.1039 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1101 -100.8548 -103.6640 3.5550 -3.9462 9.7984

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