GENERAL INFO

Title: 000185505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111052
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: -361.385766615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3615 -2.9410 0.3946 5.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6502 -38.0753 -41.2385 1.1546 -4.4657 1.2464

JOB |

Energies

Energy Value Units
SCF Done: -361.385768919 Eh
Zero-point correction 0.112154 Eh
Thermal correction to Energy 0.118820 Eh
Thermal correction to Enthalpy 0.119764 Eh
Thermal correction to Gibbs Free Energy 0.081513 Eh
Sum of electronic and zero-point Energies -361.273615 Eh
Sum of electronic and thermal Energies -361.266949 Eh
Sum of electronic and thermal Enthalpies -361.266004 Eh
Sum of electronic and thermal Free Energies -361.304256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9423 3.2891 1.2118 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9999 -37.9932 -41.0413 -0.7594 3.1565 -0.9459

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