GENERAL INFO

Title: 000031811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -818.721359959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7895 3.1103 0.8476 3.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6786 -91.2967 -94.1118 -0.9287 -7.6331 -2.4984

JOB |

Energies

Energy Value Units
SCF Done: -818.721377262 Eh
Zero-point correction 0.223117 Eh
Thermal correction to Energy 0.239923 Eh
Thermal correction to Enthalpy 0.240867 Eh
Thermal correction to Gibbs Free Energy 0.177537 Eh
Sum of electronic and zero-point Energies -818.498260 Eh
Sum of electronic and thermal Energies -818.481454 Eh
Sum of electronic and thermal Enthalpies -818.480510 Eh
Sum of electronic and thermal Free Energies -818.543841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 -3.1551 0.8813 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9558 -91.2309 -94.8193 0.1143 6.5591 2.9644

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