GENERAL INFO

Title: 000013545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 1
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: -342.640863874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7534 -3.6210 0.7819 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8427 -43.8157 -42.5822 -6.4306 1.6411 0.8960

JOB |

Energies

Energy Value Units
SCF Done: -342.640850713 Eh
Zero-point correction 0.142537 Eh
Thermal correction to Energy 0.151517 Eh
Thermal correction to Enthalpy 0.152461 Eh
Thermal correction to Gibbs Free Energy 0.108123 Eh
Sum of electronic and zero-point Energies -342.498314 Eh
Sum of electronic and thermal Energies -342.489334 Eh
Sum of electronic and thermal Enthalpies -342.488390 Eh
Sum of electronic and thermal Free Energies -342.532728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6267 3.7954 -0.0001 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5820 -45.0218 -42.2759 -7.0413 -0.0007 -0.0003

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