GENERAL INFO

Title: 000176826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1001.30122801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 0.1528 3.3123 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3220 -141.5662 -116.9167 -8.8884 7.2021 1.4840

JOB |

Energies

Energy Value Units
SCF Done: -1001.30121956 Eh
Zero-point correction 0.253395 Eh
Thermal correction to Energy 0.272376 Eh
Thermal correction to Enthalpy 0.273321 Eh
Thermal correction to Gibbs Free Energy 0.204000 Eh
Sum of electronic and zero-point Energies -1001.047824 Eh
Sum of electronic and thermal Energies -1001.028843 Eh
Sum of electronic and thermal Enthalpies -1001.027899 Eh
Sum of electronic and thermal Free Energies -1001.097220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 -1.1470 3.0794 3.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3478 -136.4660 -120.5475 -7.7349 -10.1930 -8.4319

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