GENERAL INFO

Title: 000100531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 5
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: -1081.42513890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8989 5.6509 -0.8168 7.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2219 -126.3411 -127.3878 -29.3240 -0.9165 -1.3096

JOB |

Energies

Energy Value Units
SCF Done: -1081.42516887 Eh
Zero-point correction 0.277488 Eh
Thermal correction to Energy 0.298277 Eh
Thermal correction to Enthalpy 0.299221 Eh
Thermal correction to Gibbs Free Energy 0.224989 Eh
Sum of electronic and zero-point Energies -1081.147681 Eh
Sum of electronic and thermal Energies -1081.126892 Eh
Sum of electronic and thermal Enthalpies -1081.125948 Eh
Sum of electronic and thermal Free Energies -1081.200180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7211 5.4878 2.0508 7.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2144 -128.7978 -127.3822 28.6286 5.2962 0.0621

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