GENERAL INFO

Title: 000286134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.284545176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3171 -3.1441 3.2577 4.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2971 -88.2765 -83.2357 7.3987 -6.7853 9.7800

JOB |

Energies

Energy Value Units
SCF Done: -704.284571339 Eh
Zero-point correction 0.189174 Eh
Thermal correction to Energy 0.204284 Eh
Thermal correction to Enthalpy 0.205228 Eh
Thermal correction to Gibbs Free Energy 0.145648 Eh
Sum of electronic and zero-point Energies -704.095398 Eh
Sum of electronic and thermal Energies -704.080288 Eh
Sum of electronic and thermal Enthalpies -704.079343 Eh
Sum of electronic and thermal Free Energies -704.138923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1292 2.5682 3.7892 4.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6052 -84.9572 -87.2122 6.3942 6.4077 -10.4280

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