GENERAL INFO

Title: 000142700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -704.383788488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 1.9696 -0.0446 1.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9990 -77.2345 -81.9134 -16.9885 0.2436 0.3548

JOB |

Energies

Energy Value Units
SCF Done: -704.383773222 Eh
Zero-point correction 0.190674 Eh
Thermal correction to Energy 0.205658 Eh
Thermal correction to Enthalpy 0.206602 Eh
Thermal correction to Gibbs Free Energy 0.147878 Eh
Sum of electronic and zero-point Energies -704.193099 Eh
Sum of electronic and thermal Energies -704.178116 Eh
Sum of electronic and thermal Enthalpies -704.177172 Eh
Sum of electronic and thermal Free Energies -704.235895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 1.9641 0.0035 1.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8323 -78.3506 -81.8971 -16.9417 0.0083 0.0035

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