GENERAL INFO

Title: 000127174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 7
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: -1339.98637704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1417 2.3445 -0.3536 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4351 -159.4305 -146.6767 -3.1211 4.3489 0.6950

JOB |

Energies

Energy Value Units
SCF Done: -1339.98636235 Eh
Zero-point correction 0.276644 Eh
Thermal correction to Energy 0.298524 Eh
Thermal correction to Enthalpy 0.299468 Eh
Thermal correction to Gibbs Free Energy 0.225692 Eh
Sum of electronic and zero-point Energies -1339.709719 Eh
Sum of electronic and thermal Energies -1339.687839 Eh
Sum of electronic and thermal Enthalpies -1339.686895 Eh
Sum of electronic and thermal Free Energies -1339.760671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1141 -2.4176 0.0297 4.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2841 -159.2715 -147.0724 4.1552 -2.3659 0.6034

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