GENERAL INFO

Title: 000185896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 3
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: -474.609806914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5027 -1.1592 0.0702 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0922 -60.2014 -49.7459 -13.6330 -0.7130 -1.6029

JOB |

Energies

Energy Value Units
SCF Done: -474.609827474 Eh
Zero-point correction 0.120393 Eh
Thermal correction to Energy 0.129380 Eh
Thermal correction to Enthalpy 0.130325 Eh
Thermal correction to Gibbs Free Energy 0.086141 Eh
Sum of electronic and zero-point Energies -474.489434 Eh
Sum of electronic and thermal Energies -474.480447 Eh
Sum of electronic and thermal Enthalpies -474.479503 Eh
Sum of electronic and thermal Free Energies -474.523686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2502 1.4214 0.1534 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1865 -65.2680 -49.6388 -11.5158 -0.1899 0.7677

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