GENERAL INFO

Title: 000005335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 2 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: -1346.03368157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9219 4.1271 -2.7627 7.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0914 -134.4532 -140.0722 -17.7360 4.7193 13.7412

JOB |

Energies

Energy Value Units
SCF Done: -1346.03365852 Eh
Zero-point correction 0.266717 Eh
Thermal correction to Energy 0.286870 Eh
Thermal correction to Enthalpy 0.287814 Eh
Thermal correction to Gibbs Free Energy 0.215052 Eh
Sum of electronic and zero-point Energies -1345.766942 Eh
Sum of electronic and thermal Energies -1345.746788 Eh
Sum of electronic and thermal Enthalpies -1345.745844 Eh
Sum of electronic and thermal Free Energies -1345.818607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8383 4.2158 -2.8065 7.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8114 -131.7250 -140.7882 -18.8928 4.9762 13.2117

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