GENERAL INFO

Title: 000095753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1 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: -1067.16035193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5336 1.1712 0.0634 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6364 -96.4910 -112.3213 -10.4928 -0.6667 0.8344

JOB |

Energies

Energy Value Units
SCF Done: -1067.16037066 Eh
Zero-point correction 0.211098 Eh
Thermal correction to Energy 0.225190 Eh
Thermal correction to Enthalpy 0.226134 Eh
Thermal correction to Gibbs Free Energy 0.169288 Eh
Sum of electronic and zero-point Energies -1066.949273 Eh
Sum of electronic and thermal Energies -1066.935181 Eh
Sum of electronic and thermal Enthalpies -1066.934237 Eh
Sum of electronic and thermal Free Energies -1066.991082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5726 -1.1201 0.0028 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9989 -96.8802 -112.3657 -9.9787 -0.0007 -0.0549

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