GENERAL INFO

Title: 000005380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1002.52445273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 4.8528 0.4566 5.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7093 -140.3536 -123.1267 14.6488 -0.0508 -1.1771

JOB |

Energies

Energy Value Units
SCF Done: -1002.52445414 Eh
Zero-point correction 0.275957 Eh
Thermal correction to Energy 0.295877 Eh
Thermal correction to Enthalpy 0.296821 Eh
Thermal correction to Gibbs Free Energy 0.223753 Eh
Sum of electronic and zero-point Energies -1002.248497 Eh
Sum of electronic and thermal Energies -1002.228577 Eh
Sum of electronic and thermal Enthalpies -1002.227633 Eh
Sum of electronic and thermal Free Energies -1002.300702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 4.8498 0.0135 5.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8337 -140.4158 -123.0974 13.6971 0.0376 -0.0686

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