GENERAL INFO

Title: 000060737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 6
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: -1229.18783061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1741 -3.4941 -3.7207 8.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1625 -129.3909 -131.9764 22.2635 9.7218 4.6963

JOB |

Energies

Energy Value Units
SCF Done: -1229.18781227 Eh
Zero-point correction 0.312671 Eh
Thermal correction to Energy 0.335403 Eh
Thermal correction to Enthalpy 0.336347 Eh
Thermal correction to Gibbs Free Energy 0.260711 Eh
Sum of electronic and zero-point Energies -1228.875142 Eh
Sum of electronic and thermal Energies -1228.852410 Eh
Sum of electronic and thermal Enthalpies -1228.851465 Eh
Sum of electronic and thermal Free Energies -1228.927101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9803 3.8604 3.6757 8.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5515 -127.2520 -132.1650 -19.3971 -9.1110 4.9514

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