GENERAL INFO

Title: 000060506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -458.263459305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7874 0.5756 0.5186 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9153 -54.4649 -58.4190 10.1490 3.6119 -1.4984

JOB |

Energies

Energy Value Units
SCF Done: -458.263524409 Eh
Zero-point correction 0.199569 Eh
Thermal correction to Energy 0.211455 Eh
Thermal correction to Enthalpy 0.212399 Eh
Thermal correction to Gibbs Free Energy 0.162897 Eh
Sum of electronic and zero-point Energies -458.063955 Eh
Sum of electronic and thermal Energies -458.052070 Eh
Sum of electronic and thermal Enthalpies -458.051125 Eh
Sum of electronic and thermal Free Energies -458.100628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7786 -0.1711 -0.7892 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9189 -53.6332 -59.0968 -6.9950 -7.9148 0.9459

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