GENERAL INFO

Title: 000000030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3
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: -512.620494535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2587 -4.1827 -0.0007 7.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8798 -53.7007 -60.7955 0.6010 -0.0066 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -512.620494812 Eh
Zero-point correction 0.124203 Eh
Thermal correction to Energy 0.134590 Eh
Thermal correction to Enthalpy 0.135534 Eh
Thermal correction to Gibbs Free Energy 0.087707 Eh
Sum of electronic and zero-point Energies -512.496292 Eh
Sum of electronic and thermal Energies -512.485905 Eh
Sum of electronic and thermal Enthalpies -512.484960 Eh
Sum of electronic and thermal Free Energies -512.532788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2827 4.1467 -0.0004 7.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7029 -54.0078 -60.7955 0.2216 0.0058 -0.0007

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