GENERAL INFO

Title: 000043776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28099
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: -417.767469509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6583 1.1405 2.5977 5.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7943 -45.8326 -48.6406 -3.0360 -0.9141 0.1191

JOB |

Energies

Energy Value Units
SCF Done: -417.767463705 Eh
Zero-point correction 0.145940 Eh
Thermal correction to Energy 0.156088 Eh
Thermal correction to Enthalpy 0.157032 Eh
Thermal correction to Gibbs Free Energy 0.109571 Eh
Sum of electronic and zero-point Energies -417.621524 Eh
Sum of electronic and thermal Energies -417.611375 Eh
Sum of electronic and thermal Enthalpies -417.610431 Eh
Sum of electronic and thermal Free Energies -417.657892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6458 -1.2085 2.5892 5.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2310 -46.2656 -48.7204 -3.5314 1.4098 -0.2102

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