GENERAL INFO

Title: 000067149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.946577509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3445 2.5503 -0.0333 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6999 -65.1436 -73.8110 2.9273 -0.0360 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -589.946578161 Eh
Zero-point correction 0.159535 Eh
Thermal correction to Energy 0.170908 Eh
Thermal correction to Enthalpy 0.171852 Eh
Thermal correction to Gibbs Free Energy 0.121513 Eh
Sum of electronic and zero-point Energies -589.787043 Eh
Sum of electronic and thermal Energies -589.775670 Eh
Sum of electronic and thermal Enthalpies -589.774726 Eh
Sum of electronic and thermal Free Energies -589.825065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3300 -2.5637 0.0207 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0725 -65.2931 -73.8114 -3.1840 0.0085 -0.0102

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