GENERAL INFO

Title: 000154635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -417.725264266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7422 -2.2835 1.1269 3.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1784 -52.2516 -48.8725 7.3232 -1.1192 2.7375

JOB |

Energies

Energy Value Units
SCF Done: -417.725269340 Eh
Zero-point correction 0.144186 Eh
Thermal correction to Energy 0.154047 Eh
Thermal correction to Enthalpy 0.154991 Eh
Thermal correction to Gibbs Free Energy 0.110227 Eh
Sum of electronic and zero-point Energies -417.581083 Eh
Sum of electronic and thermal Energies -417.571223 Eh
Sum of electronic and thermal Enthalpies -417.570279 Eh
Sum of electronic and thermal Free Energies -417.615043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2618 -2.8055 1.0090 3.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7311 -54.7189 -48.8307 4.4757 -1.3305 2.6860

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