GENERAL INFO

Title: 000276123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5NO2
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: -322.134069198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4041 0.5135 -0.5159 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5313 -34.0427 -38.7169 1.2815 12.3612 2.3917

JOB |

Energies

Energy Value Units
SCF Done: -322.134037031 Eh
Zero-point correction 0.081888 Eh
Thermal correction to Energy 0.088273 Eh
Thermal correction to Enthalpy 0.089217 Eh
Thermal correction to Gibbs Free Energy 0.049482 Eh
Sum of electronic and zero-point Energies -322.052149 Eh
Sum of electronic and thermal Energies -322.045764 Eh
Sum of electronic and thermal Enthalpies -322.044820 Eh
Sum of electronic and thermal Free Energies -322.084555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4480 -0.5621 0.0262 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6689 -28.8509 -34.7829 8.8346 0.0207 -0.0138

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