GENERAL INFO

Title: 000194148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -361.396870846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0744 1.8377 0.2283 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4776 -38.1253 -36.8987 2.1610 -0.2426 -1.1150

JOB |

Energies

Energy Value Units
SCF Done: -361.396897938 Eh
Zero-point correction 0.112660 Eh
Thermal correction to Energy 0.119220 Eh
Thermal correction to Enthalpy 0.120164 Eh
Thermal correction to Gibbs Free Energy 0.082040 Eh
Sum of electronic and zero-point Energies -361.284238 Eh
Sum of electronic and thermal Energies -361.277678 Eh
Sum of electronic and thermal Enthalpies -361.276734 Eh
Sum of electronic and thermal Free Energies -361.314858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1886 1.6913 -0.2860 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2310 -38.0271 -36.9483 -1.1121 0.3797 1.2447

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