GENERAL INFO

Title: 000096815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 4
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: -1157.44670838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 -2.3980 -1.8407 5.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3449 -127.7376 -138.1348 16.7196 -10.3416 14.5204

JOB |

Energies

Energy Value Units
SCF Done: -1157.44671528 Eh
Zero-point correction 0.359141 Eh
Thermal correction to Energy 0.384461 Eh
Thermal correction to Enthalpy 0.385406 Eh
Thermal correction to Gibbs Free Energy 0.296988 Eh
Sum of electronic and zero-point Energies -1157.087574 Eh
Sum of electronic and thermal Energies -1157.062254 Eh
Sum of electronic and thermal Enthalpies -1157.061310 Eh
Sum of electronic and thermal Free Energies -1157.149728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4259 -2.1717 -1.3418 5.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9561 -127.3365 -140.3805 14.8365 -11.8285 13.5321

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