GENERAL INFO

Title: 000062545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1025.44972677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9916 -1.6295 -1.6412 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9245 -127.0355 -126.0229 -1.5717 3.6086 2.1653

JOB |

Energies

Energy Value Units
SCF Done: -1025.44973107 Eh
Zero-point correction 0.298199 Eh
Thermal correction to Energy 0.318801 Eh
Thermal correction to Enthalpy 0.319745 Eh
Thermal correction to Gibbs Free Energy 0.246149 Eh
Sum of electronic and zero-point Energies -1025.151532 Eh
Sum of electronic and thermal Energies -1025.130930 Eh
Sum of electronic and thermal Enthalpies -1025.129986 Eh
Sum of electronic and thermal Free Energies -1025.203582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9753 2.1720 -0.8138 2.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0218 -124.7802 -129.0089 -2.0346 -2.9112 -0.7618

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