GENERAL INFO

Title: 000069380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -491.847234409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 -6.0728 0.0006 6.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6064 -53.8854 -53.4069 13.6379 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -491.847228739 Eh
Zero-point correction 0.130951 Eh
Thermal correction to Energy 0.140465 Eh
Thermal correction to Enthalpy 0.141410 Eh
Thermal correction to Gibbs Free Energy 0.095378 Eh
Sum of electronic and zero-point Energies -491.716278 Eh
Sum of electronic and thermal Energies -491.706763 Eh
Sum of electronic and thermal Enthalpies -491.705819 Eh
Sum of electronic and thermal Free Energies -491.751851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -6.0947 -0.0006 6.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3416 -54.8252 -53.4069 -13.8399 0.0000 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -491.847228739 Eh
Zero-point correction 0.130951 Eh
Thermal correction to Energy 0.140465 Eh
Thermal correction to Enthalpy 0.141410 Eh
Thermal correction to Gibbs Free Energy 0.095378 Eh
Sum of electronic and zero-point Energies -491.716278 Eh
Sum of electronic and thermal Energies -491.706763 Eh
Sum of electronic and thermal Enthalpies -491.705819 Eh
Sum of electronic and thermal Free Energies -491.751851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -6.0947 -0.0006 6.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3416 -54.8252 -53.4069 -13.8399 0.0000 -0.0025

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