GENERAL INFO

Title: 000239598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2S
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: -1197.36044480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -9.8466 0.0079 9.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4758 -123.9456 -111.1308 -0.0042 -0.0001 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -1197.36044480 Eh
Zero-point correction 0.224647 Eh
Thermal correction to Energy 0.241194 Eh
Thermal correction to Enthalpy 0.242138 Eh
Thermal correction to Gibbs Free Energy 0.178172 Eh
Sum of electronic and zero-point Energies -1197.135798 Eh
Sum of electronic and thermal Energies -1197.119251 Eh
Sum of electronic and thermal Enthalpies -1197.118306 Eh
Sum of electronic and thermal Free Energies -1197.182272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 9.8466 0.0099 9.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4758 -121.8757 -111.1308 -0.0013 0.0005 0.0469

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