GENERAL INFO

Title: 000107541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84951
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: -474.573995097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6648 -0.0141 -1.3190 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5582 -51.3083 -53.8808 7.3262 -2.9414 -0.2543

JOB |

Energies

Energy Value Units
SCF Done: -474.573997327 Eh
Zero-point correction 0.120606 Eh
Thermal correction to Energy 0.129031 Eh
Thermal correction to Enthalpy 0.129975 Eh
Thermal correction to Gibbs Free Energy 0.086434 Eh
Sum of electronic and zero-point Energies -474.453391 Eh
Sum of electronic and thermal Energies -474.444966 Eh
Sum of electronic and thermal Enthalpies -474.444022 Eh
Sum of electronic and thermal Free Energies -474.487563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 0.1710 1.3438 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9011 -52.2103 -53.8580 -7.6075 -2.8330 -0.0062

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