GENERAL INFO

Title: 000197891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -1196.32582428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5891 -6.7403 -0.1059 7.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1226 -126.3567 -116.3138 15.1050 -1.5816 -3.7778

JOB |

Energies

Energy Value Units
SCF Done: -1196.32577701 Eh
Zero-point correction 0.209426 Eh
Thermal correction to Energy 0.224618 Eh
Thermal correction to Enthalpy 0.225562 Eh
Thermal correction to Gibbs Free Energy 0.166027 Eh
Sum of electronic and zero-point Energies -1196.116351 Eh
Sum of electronic and thermal Energies -1196.101159 Eh
Sum of electronic and thermal Enthalpies -1196.100215 Eh
Sum of electronic and thermal Free Energies -1196.159750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8317 6.5956 -0.3781 7.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7022 -124.1199 -116.6354 14.2392 0.8863 4.2034

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