GENERAL INFO

Title: 000251504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO2
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: -399.412227084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9689 2.4252 0.2449 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5553 -47.2045 -53.3852 6.6036 10.1597 -3.1554

JOB |

Energies

Energy Value Units
SCF Done: -399.412243614 Eh
Zero-point correction 0.112969 Eh
Thermal correction to Energy 0.122313 Eh
Thermal correction to Enthalpy 0.123257 Eh
Thermal correction to Gibbs Free Energy 0.077068 Eh
Sum of electronic and zero-point Energies -399.299275 Eh
Sum of electronic and thermal Energies -399.289931 Eh
Sum of electronic and thermal Enthalpies -399.288986 Eh
Sum of electronic and thermal Free Energies -399.335176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3090 1.5349 1.4594 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8091 -48.3181 -47.9738 -12.0864 3.4848 1.9203

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