GENERAL INFO

Title: 000016641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1006.44395402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 -0.4199 -3.2750 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4350 -131.7085 -119.7425 -8.4662 -1.6207 -5.4427

JOB |

Energies

Energy Value Units
SCF Done: -1006.44393874 Eh
Zero-point correction 0.275137 Eh
Thermal correction to Energy 0.295624 Eh
Thermal correction to Enthalpy 0.296569 Eh
Thermal correction to Gibbs Free Energy 0.223758 Eh
Sum of electronic and zero-point Energies -1006.168802 Eh
Sum of electronic and thermal Energies -1006.148314 Eh
Sum of electronic and thermal Enthalpies -1006.147370 Eh
Sum of electronic and thermal Free Energies -1006.220180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 -1.0834 3.1236 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8174 -134.2344 -118.0733 7.5257 0.0895 2.9714

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