GENERAL INFO

Title: 000066568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 3 S 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: -1459.23933241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2598 5.2920 0.9390 5.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6126 -142.3911 -148.7276 -34.5814 -4.7906 12.3160

JOB |

Energies

Energy Value Units
SCF Done: -1459.23933263 Eh
Zero-point correction 0.275354 Eh
Thermal correction to Energy 0.297847 Eh
Thermal correction to Enthalpy 0.298791 Eh
Thermal correction to Gibbs Free Energy 0.222492 Eh
Sum of electronic and zero-point Energies -1458.963979 Eh
Sum of electronic and thermal Energies -1458.941486 Eh
Sum of electronic and thermal Enthalpies -1458.940542 Eh
Sum of electronic and thermal Free Energies -1459.016841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8968 4.8932 1.2877 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0499 -121.8263 -157.5177 38.3334 4.7473 -8.2761

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