GENERAL INFO

Title: 000001059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1144
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: -474.552622648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6387 -0.0752 -0.5338 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9742 -53.1125 -58.1767 7.6289 4.7673 1.2065

JOB |

Energies

Energy Value Units
SCF Done: -474.552593006 Eh
Zero-point correction 0.120046 Eh
Thermal correction to Energy 0.128702 Eh
Thermal correction to Enthalpy 0.129646 Eh
Thermal correction to Gibbs Free Energy 0.085430 Eh
Sum of electronic and zero-point Energies -474.432547 Eh
Sum of electronic and thermal Energies -474.423891 Eh
Sum of electronic and thermal Enthalpies -474.422947 Eh
Sum of electronic and thermal Free Energies -474.467163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6391 -0.3527 0.4069 1.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3746 -56.7286 -55.3106 -2.3392 -8.2458 2.3419

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