GENERAL INFO

Title: 000202133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 4
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: -968.372020660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4924 3.9736 -0.7169 4.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0957 -120.4147 -120.2250 -5.4592 -11.0962 -0.4345

JOB |

Energies

Energy Value Units
SCF Done: -968.372069070 Eh
Zero-point correction 0.271944 Eh
Thermal correction to Energy 0.290500 Eh
Thermal correction to Enthalpy 0.291444 Eh
Thermal correction to Gibbs Free Energy 0.224149 Eh
Sum of electronic and zero-point Energies -968.100125 Eh
Sum of electronic and thermal Energies -968.081569 Eh
Sum of electronic and thermal Enthalpies -968.080625 Eh
Sum of electronic and thermal Free Energies -968.147920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 4.0171 -0.4185 4.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2204 -120.6706 -120.4294 2.4769 -12.2023 0.5895

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