GENERAL INFO

Title: 000069395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 2
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: -415.491522728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4786 -45.3010 -49.3357 22.0322 -0.0024 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -415.491538220 Eh
Zero-point correction 0.104914 Eh
Thermal correction to Energy 0.113272 Eh
Thermal correction to Enthalpy 0.114216 Eh
Thermal correction to Gibbs Free Energy 0.071480 Eh
Sum of electronic and zero-point Energies -415.386624 Eh
Sum of electronic and thermal Energies -415.378266 Eh
Sum of electronic and thermal Enthalpies -415.377322 Eh
Sum of electronic and thermal Free Energies -415.420059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3134 -47.4660 -49.3360 21.4352 0.0024 -0.0011

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