GENERAL INFO

Title: 000003532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.671006964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2811 1.4977 0.7422 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9597 -51.2731 -55.3136 5.7850 -1.8031 0.4461

JOB |

Energies

Energy Value Units
SCF Done: -438.671003662 Eh
Zero-point correction 0.145572 Eh
Thermal correction to Energy 0.153980 Eh
Thermal correction to Enthalpy 0.154924 Eh
Thermal correction to Gibbs Free Energy 0.112296 Eh
Sum of electronic and zero-point Energies -438.525432 Eh
Sum of electronic and thermal Energies -438.517024 Eh
Sum of electronic and thermal Enthalpies -438.516080 Eh
Sum of electronic and thermal Free Energies -438.558708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 -1.5204 0.8990 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6398 -51.9230 -55.2884 5.8871 1.3126 -0.5477

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