GENERAL INFO

Title: 000031877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 1
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: -286.234691977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 3.8095 0.0010 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6046 -35.4515 -38.6073 7.4152 0.0029 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -286.234694857 Eh
Zero-point correction 0.105487 Eh
Thermal correction to Energy 0.112414 Eh
Thermal correction to Enthalpy 0.113358 Eh
Thermal correction to Gibbs Free Energy 0.074986 Eh
Sum of electronic and zero-point Energies -286.129208 Eh
Sum of electronic and thermal Energies -286.122281 Eh
Sum of electronic and thermal Enthalpies -286.121336 Eh
Sum of electronic and thermal Free Energies -286.159709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9284 -3.8352 0.0010 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2706 -36.2566 -38.6074 7.3534 -0.0028 -0.0017

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