GENERAL INFO

Title: 000101910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -566.966220781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 -1.6766 -1.1167 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1039 -55.6126 -56.8366 1.5815 3.3348 -7.7279

JOB |

Energies

Energy Value Units
SCF Done: -566.966180816 Eh
Zero-point correction 0.134870 Eh
Thermal correction to Energy 0.146009 Eh
Thermal correction to Enthalpy 0.146953 Eh
Thermal correction to Gibbs Free Energy 0.098090 Eh
Sum of electronic and zero-point Energies -566.831311 Eh
Sum of electronic and thermal Energies -566.820172 Eh
Sum of electronic and thermal Enthalpies -566.819228 Eh
Sum of electronic and thermal Free Energies -566.868091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 1.3840 1.1813 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9133 -53.8444 -57.6063 -1.4572 -4.9716 -6.6666

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