GENERAL INFO

Title: 000148172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -1143.45422210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2774 1.6122 0.2523 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3099 -114.3332 -113.0883 -16.2093 -0.8871 -3.1606

JOB |

Energies

Energy Value Units
SCF Done: -1143.45419364 Eh
Zero-point correction 0.234135 Eh
Thermal correction to Energy 0.251277 Eh
Thermal correction to Enthalpy 0.252222 Eh
Thermal correction to Gibbs Free Energy 0.186196 Eh
Sum of electronic and zero-point Energies -1143.220059 Eh
Sum of electronic and thermal Energies -1143.202916 Eh
Sum of electronic and thermal Enthalpies -1143.201972 Eh
Sum of electronic and thermal Free Energies -1143.267998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2263 -1.6610 0.3674 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5311 -112.6565 -113.8071 -16.7881 2.1869 3.4218

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