GENERAL INFO

Title: 000078628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4
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: -512.854227513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3384 -0.0807 0.1442 0.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2327 -61.0681 -54.9859 -9.7830 -3.5449 2.1362

JOB |

Energies

Energy Value Units
SCF Done: -512.854240848 Eh
Zero-point correction 0.140611 Eh
Thermal correction to Energy 0.151550 Eh
Thermal correction to Enthalpy 0.152494 Eh
Thermal correction to Gibbs Free Energy 0.103218 Eh
Sum of electronic and zero-point Energies -512.713630 Eh
Sum of electronic and thermal Energies -512.702691 Eh
Sum of electronic and thermal Enthalpies -512.701747 Eh
Sum of electronic and thermal Free Energies -512.751023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 0.0315 -0.1307 0.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5359 -62.9249 -54.8259 6.6318 4.3283 2.3581

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