GENERAL INFO

Title: 000116464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93553
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: -1067.20698653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 -2.6941 -0.0074 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2095 -99.7161 -112.1770 20.0303 0.0280 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1067.20699168 Eh
Zero-point correction 0.211745 Eh
Thermal correction to Energy 0.225233 Eh
Thermal correction to Enthalpy 0.226177 Eh
Thermal correction to Gibbs Free Energy 0.170962 Eh
Sum of electronic and zero-point Energies -1066.995247 Eh
Sum of electronic and thermal Energies -1066.981759 Eh
Sum of electronic and thermal Enthalpies -1066.980815 Eh
Sum of electronic and thermal Free Energies -1067.036030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3236 2.7001 0.0080 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9361 -99.8270 -112.1772 -20.1038 -0.0360 -0.0004

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