GENERAL INFO

Title: 000080077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49879
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: -361.400975708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 -0.5097 0.8738 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8254 -39.6271 -48.5165 -3.6175 -11.7940 -0.2017

JOB |

Energies

Energy Value Units
SCF Done: -361.400970985 Eh
Zero-point correction 0.109787 Eh
Thermal correction to Energy 0.117554 Eh
Thermal correction to Enthalpy 0.118498 Eh
Thermal correction to Gibbs Free Energy 0.077084 Eh
Sum of electronic and zero-point Energies -361.291184 Eh
Sum of electronic and thermal Energies -361.283417 Eh
Sum of electronic and thermal Enthalpies -361.282473 Eh
Sum of electronic and thermal Free Energies -361.323887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9588 0.1203 0.5534 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5633 -42.7669 -40.5840 -12.6311 -0.7001 -1.3626

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